Results for:
chemical Classification: sulfur compounds

Isothiocyanatocyclohexane

Mass-Spectra

Compound Details

Synonymous names
Cyclohexyl isothiocyanate
1122-82-3
ISOTHIOCYANATOCYCLOHEXANE
Cyclohexane, isothiocyanato-
Isothiocyanocyclohexane
Cyclohexyl-isothiocyanat
Isothiocyanic acid, cyclohexyl ester
Cyclohexylisothiocyanate
Cyclohexyl isothiocyanate, isothiocyanato-
isothiocyanato-cyclohexane
NSC-60129
Cyclohexyl-isothiocyanat [German]
EINECS 214-361-9
NSC 60129
Cyclohexyl-isothiocyanat [German]
cylcohexyl isothiocyanate
cyclohexane isothiocyanate
WLN: L6TJ ANCS
2UF76U4DED
SCHEMBL330620
Cyclohexyl isothiocyanate, 98%
DTXSID5061532
CHEBI:229386
CYCLOHEXANE,ISOTHIOCYANATO-
Isothiocyanic Acid Cyclohexyl Ester
NSC60129
BBL011352
GEO-00873
MFCD00003841
STL146442
AKOS000120219
MCULE-5106041105
BP-12923
VS-02927
DB-041071
I0187
NS00010669
EN300-20282
D91097
J-670005
J-801004
J-802179
F0001-0272
InChI=1/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H
Microorganism:

Yes

IUPAC nameisothiocyanatocyclohexane
SMILESC1CCC(CC1)N=C=S
InchiInChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
FormulaC7H11NS
PubChem ID14289
Molweight141.24
LogP3.4
Atoms9
Bonds1
H-bond Acceptor2
H-bond Donor0
Chemical Classificationsulfur compounds isothiocyanates
CHEBI-ID229386
Supernatural-IDSN0239681

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaSphingopyxis Litorisisolate from the algal Chromera velia CCAP 1602/1Koteska et al. 2023
ProkaryotaCoraliitalea Coraliiisolate from the algal Chromera velia CCAP 1602/1Koteska et al. 2023
EukaryotaTrichoderma VirideNAHung et al. 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus AureusBHI media, LB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaStaphylococcus EpidermidisBHI mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaSphingopyxis Litorismarine broth agarOSSA/GC-MSno
ProkaryotaCoraliitalea Coraliimarine broth agarOSSA/GC-MSno
EukaryotaTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSyes


2-methylpropane-1,2-dithiol

Compound Details

Synonymous names
2-methylpropane-1,2-dithiol
68281-07-2
SCHEMBL1060738
DTXSID20586573
CHEBI:214817
Microorganism:

Yes

IUPAC name2-methylpropane-1,2-dithiol
SMILESCC(C)(CS)S
InchiInChI=1S/C4H10S2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3
FormulaC4H10S2
PubChem ID16664243
Molweight122.3
LogP1.4
Atoms6
Bonds1
H-bond Acceptor2
H-bond Donor2
Chemical Classificationsulfur compounds thiols
CHEBI-ID214817
Supernatural-IDSN0334013

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCytophaga Sp.n/aNASobik et al. 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCytophaga Sp.n/an/ano


4-methylpentane-1-thiol

Compound Details

Synonymous names
4-methylpentane-1-thiol
4-Methyl-1-pentanethiol
53897-50-0
1-Pentanethiol, 4-methyl-
4-Methyl-1-pentanethiol #
SCHEMBL23091
DTXSID30334643
AKOS017504552
DB-305993
EN300-127028
Microorganism:

Yes

IUPAC name4-methylpentane-1-thiol
SMILESCC(C)CCCS
InchiInChI=1S/C6H14S/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3
FormulaC6H14S
PubChem ID521471
Molweight118.24
LogP2.6
Atoms7
Bonds3
H-bond Acceptor1
H-bond Donor1
Chemical Classificationsulfur compounds thiols

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


2-ethylhexane-1-thiol

Mass-Spectra

Compound Details

Synonymous names
2-Ethyl-1-hexanethiol
2-Ethylhexanethiol
7341-17-5
2-Ethylhexane-1-thiol
1-Hexanethiol, 2-ethyl-
2-Ethylhexylmercaptan
9M9TA4S7BL
2-Ethylhexyl Mercaptan
UNII-9M9TA4S7BL
EINECS 230-854-1
2-(Mercaptomethyl)heptane
2-Ethylhexanethiol, 97%
SCHEMBL186018
FEMA NO. 3833
FEMA 3833
DTXSID80864041
2-ETHYLHEXANETHIOL [FHFI]
CHEBI:167084
(+/-)-2-ETHYLHEXANETHIOL
MFCD00039654
AKOS024257631
2-ETHYLHEXANETHIOL, (+/-)-
BS-42245
DB-055760
E1031
NS00043726
D90586
EN300-7083056
W-104452
Q27272737
Microorganism:

No

IUPAC name2-ethylhexane-1-thiol
SMILESCCCCC(CC)CS
InchiInChI=1S/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
FormulaC8H18S
PubChem ID110968
Molweight146.3
LogP4
Atoms9
Bonds5
H-bond Acceptor1
H-bond Donor1
Chemical Classificationsulfur compounds thiols
CHEBI-ID167084
Supernatural-IDSN0366647

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Magnatumn/aItalian geographical areas ( Umbria)Gioacchini et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no


2-methylundecane-2-thiol

Mass-Spectra

Compound Details

Synonymous names
2-Methylundecane-2-thiol
10059-13-9
2-Undecanethiol, 2-methyl-
tert-Dodecyl mercaptane
EINECS 233-191-6
2-Methylundecyl-2-thiol
tertiary dodecyl mercaptan
2-methyl-2-undecanethiol
2-methyl-undecane-2-thiol
SCHEMBL21128
1,1-Dimethyl-decyl-mercaptan
SCHEMBL564605
DTXSID00143406
1,1-Dimethyldecyl hydrosulfide #
NS00022992
E76524
Q-201800
Microorganism:

Yes

IUPAC name2-methylundecane-2-thiol
SMILESCCCCCCCCCC(C)(C)S
InchiInChI=1S/C12H26S/c1-4-5-6-7-8-9-10-11-12(2,3)13/h13H,4-11H2,1-3H3
FormulaC12H26S
PubChem ID82330
Molweight202.4
LogP5.6
Atoms13
Bonds8
H-bond Acceptor1
H-bond Donor1
Chemical Classificationsulfur compounds thiols

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNAKarami et al. 2017
ProkaryotaStaphylococcus AureusNAKarami et al. 2017
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaBacillus AmyloliquefaciensAgriculture University of Nanjing, ChinaTahir et al. 2017
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaFusarium GraminearumBallot et al. 2023
ProkaryotaMicrobacteriumBallot et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaStaphylococcus AureusMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaStaphylococcus AureusTSB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaStaphylococcus EpidermidisBHI media, LB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaBacillus AmyloliquefaciensLBSPME-GC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
EukaryotaFusarium Graminearumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno
ProkaryotaMicrobacteriumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno


Prop-2-ene-1-thiol

Compound Details

Synonymous names
ALLYL MERCAPTAN
2-Propene-1-thiol
870-23-5
prop-2-ene-1-thiol
Allylthiol
Allylmercaptan
Allyl sulfhydrate
FEMA No. 2035
2-Propenyl mercaptan
2-Propenyl-1-thiol
CH2=CHCH2SH
CHEBI:89888
1X587IBY09
NSC-6744
allyl thiol
UNII-1X587IBY09
allyl thioalcohol
3-Mercaptopropene
NSC 6744
EINECS 212-792-7
MFCD00004894
AI3-23286
Allyl mercaptan, >=70%
Allyl mercaptan, >=90%
Allyl Mercaptan (>75%)
1-PROPENE-3-THIOL
ALLYL MERCAPTAN [FHFI]
CHEMBL3222024
DTXSID2061226
FEMA 2035
ULIKDJVNUXNQHS-UHFFFAOYSA-
NSC6744
AKOS000120943
DB-003583
A0777
NS00022848
2-Propene-1-thiol, technical, ~60% (GC)
D88323
A841917
InChI=1/C3H6S/c1-2-3-4/h2,4H,1,3H2
Q25104273
Microorganism:

No

IUPAC nameprop-2-ene-1-thiol
SMILESC=CCS
InchiInChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2
FormulaC3H6S
PubChem ID13367
Molweight74.15
LogP1.2
Atoms4
Bonds1
H-bond Acceptor1
H-bond Donor1
Chemical Classificationsulfur compounds thiols
CHEBI-ID59723
Supernatural-IDSN0373494

mVOC Specific Details

Boiling Point
DegreeReference
65 median

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaFusarium OxysporumonionWang et al. 2018
EukaryotaFusarium ProliferatumonionWang et al. 2018
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaFusarium OxysporumLiquid onion extract medium (LOM)SPME, GC-MSno
EukaryotaFusarium ProliferatumLiquid onion extract medium (LOM)SPME, GC-MSno


Butane-1-thiol

Mass-Spectra

Compound Details

Synonymous names
1-Butanethiol
Butanethiol
butane-1-thiol
109-79-5
BUTYL MERCAPTAN
n-Butyl mercaptan
n-Butanethiol
Butylthiol
Thiobutyl alcohol
n-Butylmercaptan
1-Mercaptobutane
1-Butyl mercaptan
butylmercaptan
n-Butyl thioalcohol
n-Butylthiol
Bear skunk
Normal butyl thioalcohol
Mercaptan C4
FEMA No. 3478
NCI-C60866
n-C4H9SH
DTXSID6026824
77OY909F30
Caswell No. 119D
n-butane-1-thiol
HSDB 290
EINECS 203-705-3
EPA Pesticide Chemical Code 125001
BRN 1730908
butane thiol
n-butanthiol
n-butyl mercaptan, sodium salt
AI3-22954
4-butanethiol
1-butylthiol
butyl thioalcohol
1-butylmercaptan
n-butyl mercaptan, lithium salt
UNII-77OY909F30
n-butyl mercaptan, Ag(+1) salt
n-butyl mercaptan, potassium salt
n-butyl mercaptan, tin (+2) salt
n-BuSH
n-butyl mercaptan, lead (+2) salt
MFCD00004905
BUSH
n-butyl mercaptan, copper (+1) salt
n-butyl mercaptan, silver (+2) salt
n-butyl mercaptan, geranium (+2) salt
n-butyl mercaptan, molybdenum (+3) salt
1-Butanethiol, 99%
32812-85-4
BUTYLMERCAPTAN, N-
n-butyl mercaptan, 14C,1-(35)S-labeled cpd
1-Butanethiol, >=98%
4-01-00-01555 (Beilstein Handbook Reference)
1-BUTANETHIOL [FHFI]
n-butyl mercaptan, 2-(14)C,2-(35)s-labeled cpd
DTXCID406824
N-BUTYL MERCAPTAN [MI]
CHEMBL3188256
n-butyl mercaptan, 1,2-(14)C,2-(35) S-labeled cpd
FEMA 3478
1-BUTYL MERCAPTAN [HSDB]
CHEBI:177389
1-Butanethiol, analytical standard
Tox21_200811
AKOS009031443
NCGC00248839-01
NCGC00258365-01
CAS-109-79-5
1-Butanethiol, purum, >=97.0% (GC)
DB-003605
B0685
NS00020726
EN300-19345
A802088
Q195823
J-002332
InChI=1/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H
Microorganism:

Yes

IUPAC namebutane-1-thiol
SMILESCCCCS
InchiInChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
FormulaC4H10S
PubChem ID8012
Molweight90.19
LogP2.3
Atoms5
Bonds2
H-bond Acceptor1
H-bond Donor1
Chemical Classificationsulfur compounds thiols
CHEBI-ID177389
Supernatural-IDSN0416934

mVOC Specific Details

Boiling Point
DegreeReference
97.2 °C peer reviewed
Volatilization
The Henry's Law constant for 1-butyl mercaptan is 4.54X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 1-butyl mercaptan is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4 days(SRC). 1-Butyl mercaptan's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Butyl mercaptan is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 45.5 mm Hg(3).
Literature: (1) Przyjazny A et al; J Chromatog 280: 249-260 (1983) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Yaws CL; Handbook of Vapor Pressure. Vol 1 - C1 to C4 compounds. Houston, TX: Gulf Pub Co. pp. 347 (1994)
Soil Adsorption
The Koc of 1-butyl mercaptan is estimated as 410(SRC), using a log Kow of 2.28(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 1-butyl mercaptan is expected to have moderate mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 10 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
45.5 mm Hg at 25 deg CYaws CL; In: Handbook of Vapor Pressure. Volume 1 - C1 to C4 Compounds. Gulf Publishing Co.: Houston, TX (1994)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


Propane-1-thiol

Mass-Spectra

Compound Details

Synonymous names
1-Propanethiol
Propane-1-thiol
Propanethiol
107-03-9
PROPYL MERCAPTAN
n-Propylmercaptan
n-Propyl mercaptan
n-Propylthiol
1-Mercaptopropane
1-Propylmercaptan
Propylthiol
1-Propyl mercaptan
Thiopropyl alcohol
n-Thiopropyl alcohol
1-propylthiol
Mercaptan C3
FEMA No. 3521
79869-58-2
n-C3H7SH
4AB0N08V2H
CHEBI:8473
MFCD00004900
propylmercaptan
n-propanethiol
propan-1-thiol
CCRIS 1246
HSDB 1037
propanethiol, sodium salt
EINECS 203-455-5
BRN 1696860
propanthiol
UNII-4AB0N08V2H
Propanethiols
propane thiol
propyl thiol
1-propanthiol
1-Propanethoil
1-propane thiol
1-propyl thiol
n-PrSH
1-Propanethiol, 99%
51285-52-0
Propyl mercaptan, >=97%
3-Mercaptopropyl Silica Gel
4-01-00-01449 (Beilstein Handbook Reference)
PROPYL MERCAPTAN [FCC]
PROPYL MERCAPTAN [FHFI]
PROPYL MERCAPTAN [HSDB]
CHEMBL1236818
DTXSID5026750
FEMA 3521
DTXSID30198121
Propyl mercaptan, analytical standard
AKOS000121933
MCULE-8267649092
1-Propanethiol, natural, >=98%, FG
M1979
NS00020137
P0488
Propanethiols [UN2402] [Flammable liquid]
EN300-31221
C08390
A801560
Q161679
InChI=1/C3H8S/c1-2-3-4/h4H,2-3H2,1H
J-001693
F8880-8482
Microorganism:

Yes

IUPAC namepropane-1-thiol
SMILESCCCS
InchiInChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
FormulaC3H8S
PubChem ID7848
Molweight76.16
LogP1.8
Atoms4
Bonds1
H-bond Acceptor1
H-bond Donor1
Chemical Classificationsulfur compounds thiols
CHEBI-ID8473
Supernatural-IDSN0355954

mVOC Specific Details

Boiling Point
DegreeReference
67.8 °C peer reviewed
Volatilization
The Henry's Law constant for propyl mercaptan is 4.08X10-3 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that propyl mercaptan is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2.6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 3.5 days(SRC). Propyl mercaptan's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Propyl mercaptan is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 154 mm Hg(3).
Literature: (1) Przyjazny A et al; J Chromatog 280: 249-260 (1983) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. NY, NY: Hemisphere Pub Corp. 4 vol (1989)
Soil Adsorption
The Koc of propyl mercaptan is estimated as 230(SRC), using a log Kow of 1.81(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that propyl mercaptan is expected to have moderate mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 7 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
154.2 mm Hg at 25 deg C /Extrapolated/Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaFusarium OxysporumLiquid onion extract medium (LOM)SPME, GC-MSyes
EukaryotaFusarium ProliferatumLiquid onion extract medium (LOM)SPME, GC-MSyes
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaLactobacillus PlantarumHabanero pepperGC–IMSno


Ethanethiol

Mass-Spectra

Compound Details

Synonymous names
Ethanethiol
ETHYL MERCAPTAN
75-08-1
Mercaptoethane
Ethyl sulfhydrate
Thioethanol
Ethyl thioalcohol
Thioethyl alcohol
Ethyl hydrosulfide
Aethylmercaptan
Etilmercaptano
Aethanethiol
Etantiolo
1-Mercaptoethane
Ethaanthiol
Ethylmercaptaan
Ethylmerkaptan
ethyl-mercaptan
Mercaptan C2
LPG ethyl mercaptan 1010
NSC 93877
stench
HSDB 814
stench gas
1-ethanethiol
EINECS 200-837-3
UNII-M439R54A1D
AI3-26618
M439R54A1D
NSC-93877
DTXSID9026394
FEMA NO. 4258
CHEBI:46511
EC 200-837-3
ETHANETHIOL (MART.)
ETHANETHIOL [MART.]
Etantiolo [Italian]
Ethaanthiol [Dutch]
Aethanethiol [German]
ethanthiol
ethylmercaptan
Ethylmerkaptan [Czech]
Ethylmercaptaan [Dutch]
Aethylmercaptan [German]
Etilmercaptano [Italian]
UN2363
ethanethioi
ethanethiolate
ethanothiol
ethane thiol
1-Ethylthiol
EtSH
HSEt
Ethanethiol, 97%
Ethanethiol, >=97%
ETHANETHIOL [MI]
ETHANETHIOL [FHFI]
C2H5SH
WLN: SH2
ETHYL MERCAPTAN [HSDB]
DTXCID506394
Ethanethiol, analytical standard
NSC93877
MFCD00004887
AKOS000120313
MCULE-5717309901
UN 2363
DB-004032
E0036
NS00005388
EN300-20602
InChI=1/C2H6S/c1-2-3/h3H,2H2,1H
Ethyl mercaptan [UN2363] [Flammable liquid]
Ethanethiol (ethyl mercaptan), analytical standard
Q407918
J-520442
F0001-1889
QuadraPure(R) DET, 450-650 mum, extent of labeling: 1.0-2.0 mmol/g loading, macroporous
EUF
Microorganism:

Yes

IUPAC nameethanethiol
SMILESCCS
InchiInChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3
FormulaC2H6S
PubChem ID6343
Molweight62.14
LogP0.9
Atoms3
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationsulfur compounds thiols
CHEBI-ID46511
Supernatural-IDSN0070346

mVOC Specific Details

Boiling Point
DegreeReference
35.1 °C peer reviewed
Volatilization
The Henry's Law constant for ethyl mercaptan is 4.53X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that ethyl mercaptan is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2.4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 3.2 days(SRC). Ethyl mercaptan's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Ethyl mercaptan is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 529 mm Hg(3).
Literature: (1) Vitenberg AG et al; J Chromat 112: 319-27 (1975) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. NY, NY: Hemisphere Pub Corp. 4 vol (1989)
Soil Adsorption
The Koc of ethyl mercaptan is estimated as 22(SRC), using a water solubility of 1.56X10+4 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that ethyl mercaptan is expected to have very high mobility in soil.
Literature: (1) Wakita K et al; Chem Pharm Bull 34: 4463-81 (1986) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
529 mm Hg at 25 deg C /Extrapolated/Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


Methanethiol

Mass-Spectra

Compound Details

Synonymous names
methanethiol
METHYL MERCAPTAN
Methylmercaptan
Mercaptomethane
74-93-1
Methyl sulfhydrate
Thiomethanol
Methanthiol
Thiomethyl alcohol
Metilmercaptano
Methvtiolo
Methylmercaptaan
Mercaptan methylique
Methaanthiol
Thiomethane
RCRA waste number U153
FEMA No. 2716
Methanethiole
CH3SH
methyl-mercaptan
Methyl thioalcohol
MeSH
UN 1064
2X8406WW9I
Methaanthiol [Dutch]
Methanthiol [German]
Methvtiolo [Italian]
Methylmercaptaan [Dutch]
Metilmercaptano [Italian]
Metilmercaptano [Spanish]
SCH 54292
Methyl mercaptan (natural)
Mercaptan methylique [French]
HSDB 813
EINECS 200-822-1
UN1064
RCRA waste no. U153
BRN 1696840
methylsulfanyl
methane thiol
methyl sulfides
methyl thiol
methyl-thiol
UNII-2X8406WW9I
(methyl)sulfane
Methylthioalcohol
a methyl thioether
sulfonium methylide
Methanethiol, purum
Methanethiol, 98.0%
METHANETHIOL [MI]
EC 200-822-1
Methanethiol, >=98.0%
4-01-00-01273 (Beilstein Handbook Reference)
METHYL MERCAPTAN [FHFI]
METHYL MERCAPTAN [HSDB]
DTXSID5026382
CHEBI:16007
CHEBI:86315
DTXSID10168842
DTXSID60992376
InChI=1/CH4S/c1-2/h2H,1H
NSC229573
AKOS009157032
NSC-229573
Methyl mercaptan [UN1064] [Poison gas]
NS00020025
C00409
Q409309
17719-48-1
Z22
Microorganism:

Yes

IUPAC namemethanethiol
SMILESCS
InchiInChI=1S/CH4S/c1-2/h2H,1H3
FormulaCH4S
PubChem ID878
Molweight48.11
LogP0.5
Atoms2
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationsulfur compounds thiols
CHEBI-ID16007
Supernatural-IDSN0213930

mVOC Specific Details

Boiling Point
DegreeReference
5.95 °C peer reviewed
Volatilization
The Henry's Law constant for methyl mercaptan is estimated as 0.0031 atm-cu m/mole(SRC) derived from its vapor pressure, 1,510 mm Hg(1), and water solubility, 15,400 mg/L(2). This Henry's Law constant indicates that methyl mercaptan is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 0.8 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 2.8 days(SRC). Methyl mercaptan's Henry's Law constant indicates that volatilization from moist soil surfaces is expected to occur(SRC). Methyl mercaptan is expected to volatilize rapidly from dry soil surfaces based upon its vapor pressure and because it is a gas a temperatures above 6 deg C(SRC). However, gaseous methyl mercaptan gas has been found to strongly adsorb to moist and dry soil surfaces suggesting that adsorption might be an environmental sink for methyl mercaptan(4). Therefore, the importance of volatilization from soil surfaces may be attenuated by adsorption(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Hine J, Mookerjee PK; J Org Chem 40: 292-8 (1975) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Smith KA et al; Soil Sci 116: 313-9 (1973)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of methyl mercaptan can be estimated to be 13(SRC). According to a classification scheme(2), this estimated Koc value suggests that methyl mercaptan is expected to have very high mobility in soil. Gaseous methyl mercaptan has been observed to partition to soils(3). For example, when gaseous methyl mercaptan was passed over six air-dried and moist (50% field capacity) soils, 2.4-32.1 mg/g and 2.2-21.4 mg/g of methyl mercaptan rapidly adsorbed to the dry and moist soils, respectively(3). Neither the capacity or rate of sorption was correlated to soil pH, organic matter content, or clay content; sterile controls ruled out the involvement of microorganisms(3); it was suggested that adsorption to soil surfaces might be an environmental sink for gaseous methyl mercaptan(3).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of July 19, 2012: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Smith KA et al; Soil Sci 116: 313-9 (1973)
Vapor Pressure
PressureReference
1,510 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus FumigatusNANAChippendale et al. 2014
ProkaryotaEscherichia ColiNANADolch et al. 2012
ProkaryotaPseudomonas AeruginosaNANADolch et al. 2012
ProkaryotaBurkholderia CepaciaNANAThorn et al. 2011
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaEnterococcus FaecalisNANAThorn et al. 2011
ProkaryotaEscherichia ColiNANAAllardyce et al. 2006
ProkaryotaEscherichia ColiNANAAllardyce et al. 2006
ProkaryotaEscherichia ColiNANAScotter et al. 2006
ProkaryotaEscherichia ColiNANAThorn et al. 2011
ProkaryotaNeisseria MeningitidisNANAScotter et al. 2006
ProkaryotaProteus MirabilisNANAThorn et al. 2011
ProkaryotaPseudomonas AeruginosaNANACarroll et al. 2005
ProkaryotaPseudomonas AeruginosaNANAAllardyce et al. 2006
ProkaryotaPseudomonas AeruginosaNANAThorn et al. 2011
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANAAllardyce et al. 2006
ProkaryotaStaphylococcus AureusNANAAllardyce et al. 2006
ProkaryotaStaphylococcus AureusNANAThorn et al. 2011
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
ProkaryotaStreptococcus PneumoniaeNANAAllardyce et al. 2006
ProkaryotaStreptococcus PneumoniaeNANAScotter et al. 2006
ProkaryotaStreptococcus PyogenesNANAThorn et al. 2011
ProkaryotaHaemophilus InfluenzaeNANAFilipiak et al. 2012
ProkaryotaPseudomonas AeruginosaNANANA
ProkaryotaPseudomonas AeruginosaNANAFilipiak et al. 2012
ProkaryotaStaphylococcus AureusNANAFilipiak et al. 2012
ProkaryotaStreptococcus PneumoniaeNANAFilipiak et al. 2012
ProkaryotaKlebsiella PneumoniaeNARees et al. 2017
EukaryotaFusarium OxysporumonionWang et al. 2018
EukaryotaFusarium ProliferatumonionWang et al. 2018
ProkaryotaPseudomonas Fluorescens0Medicago spp. plant rhizospheresHernández-León et al. 2015
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
ProkaryotaPaenibacillus PolymyxaNAMülner et al. 2021
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
ProkaryotaBacillus AtrophaeusLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHMülner et al. 2020
ProkaryotaBacillus AmyloliquefaciensLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHMülner et al. 2020
ProkaryotaBacillus LicheniformisLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHMülner et al. 2020
ProkaryotaBacillus PumilusLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHMülner et al. 2020
EukaryotaTuber Magnatumcollected from natural truffle orchards in Istria (Croatia) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Baranya (Hungary) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Somogy (Hungary) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Abruzzo (Italy) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Kalubara (Serbia) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Srem (Serbia) during one truffle season (October 2018–January 2019)Niimi et al. 2021
ProkaryotaBacillus Amyloliquefaciensn/aNALee et al. 2012
ProkaryotaBacillus Subtilisn/aNALee et al. 2012
ProkaryotaPaenibacillus Polymyxan/aNALee et al. 2012
ProkaryotaAlpha Proteobacterian/aNASchulz and Dickschat 2007
ProkaryotaGamma Proteobacterian/aNASchulz and Dickschat 2007
ProkaryotaAlcaligenes Faecalisn/aNASchulz and Dickschat 2007
ProkaryotaDesulfovibrio Acrylicusn/aNASchulz and Dickschat 2007
ProkaryotaParasporobacterium Paucivoransn/aNASchulz and Dickschat 2007
ProkaryotaLactococcus Sp.n/aNASchulz and Dickschat 2007
ProkaryotaLactobacillus Sp.n/aNASchulz and Dickschat 2007
ProkaryotaLactobacillus Lactisn/aNASchulz and Dickschat 2007
ProkaryotaBrevibacterium Linensn/aNASchulz and Dickschat 2007
ProkaryotaOenococcus Oenin/aNASchulz and Dickschat 2007
ProkaryotaLactobacillus Brevisn/aNASchulz and Dickschat 2007
ProkaryotaLactobacillus Hilgardiin/aNASchulz and Dickschat 2007
ProkaryotaLactobacillus Plantarumn/aNASchulz and Dickschat 2007
ProkaryotaPorphyromonas Gingivalisn/aNASchulz and Dickschat 2007
ProkaryotaFusobacterium Nucleatumn/aNASchulz and Dickschat 2007
ProkaryotaTreponema Denticolan/aNASchulz and Dickschat 2007
ProkaryotaCitrobacter Freundiin/aNASchulz and Dickschat 2007
ProkaryotaEscherichia Colin/aNABunge et al. 2008
ProkaryotaShigella Flexnerin/aNABunge et al. 2008
ProkaryotaSalmonella Enterican/aNABunge et al. 2008
EukaryotaCandida Tropicalisn/aNABunge et al. 2008
EukaryotaTuber Magnatumn/aItalian geographical areas (Piedmont, Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche)Gioacchini et al. 2008
ProkaryotaPseudomonas PutidananaSchöller et al. 1997
ProkaryotaPseudomonas TolaasiinanaLo Cantore et al. 2015
ProkaryotaPseudomonas Putidanarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaRalstonia SolanacearumnanaSpraker et al. 2014
ProkaryotaKlebsiella PneumoniaeNARees et al. 2016a
EukaryotaSchizophyllum Communen/aNAStotzky and Schenck 1976
ProkaryotaStreptococcus PneumoniaeclinicPreti et al. 2009
ProkaryotaPseudomonas Perolensnasterile fish muscle (Sebastes melanops)Miller et al. 1973
ProkaryotaAchromobacter Sp.NANAAlmeida et al. 2022
ProkaryotaSerratia Sp.NANAAlmeida et al. 2022
ProkaryotaEnterobacter Sp.NANAAlmeida et al. 2022
ProkaryotaEscherichia ColiNANAAlmeida et al. 2022
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
ProkaryotaPsychrobacillus VulpisNANAToral et al. 2021
ProkaryotaMicrobacteriumBallot et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus FumigatusBHIGC-MSno
ProkaryotaEscherichia ColiLBIMR-MSno
ProkaryotaPseudomonas AeruginosaLBIMR-MSno
ProkaryotaBurkholderia CepaciaTYESIFT-MSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaEnterococcus FaecalisTYESIFT-MSno
ProkaryotaEscherichia Colihuman bloodSIFT-MSno
ProkaryotaEscherichia ColiBacT/ALERT FASIFT-MSno
ProkaryotaEscherichia ColiTYESIFT-MSno
ProkaryotaNeisseria Meningitidishuman bloodSIFT-MSno
ProkaryotaProteus MirabilisTYESIFT-MSno
ProkaryotaPseudomonas AeruginosaPseudomonas selectiveSIFT-MSno
ProkaryotaPseudomonas AeruginosaBlood agarSIFT-MSno
ProkaryotaPseudomonas AeruginosaBacT/ALERT FASIFT-MSno
ProkaryotaPseudomonas AeruginosaTYESIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaStaphylococcus Aureushuman bloodSIFT-MSno
ProkaryotaStaphylococcus AureusBacT/ALERT FASIFT-MSno
ProkaryotaStaphylococcus AureusTYESIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaStreptococcus Pneumoniaehuman bloodSIFT-MSno
ProkaryotaStreptococcus PyogenesTYESIFT-MSno
ProkaryotaHaemophilus InfluenzaeTryptic soya supp. factors X&VTD/GC-MSno
ProkaryotaPseudomonas Aeruginosatrypticase soy agarTD/GC-MSno
ProkaryotaPseudomonas Aeruginosatryptic soy brothTD/GC-MSno
ProkaryotaStaphylococcus Aureustryptic soy brothTD/GC-MSno
ProkaryotaStreptococcus PneumoniaeTryptic soyaTD/GC-MSno
ProkaryotaKlebsiella PneumoniaeLBSPME / GCxGC-TOFMSno
EukaryotaFusarium OxysporumLiquid onion extract medium (LOM)SPME, GC-MSyes
EukaryotaFusarium ProliferatumLiquid onion extract medium (LOM)SPME, GC-MSyes
ProkaryotaPseudomonas FluorescensNutrient AgarSPME-GC-MSno
ProkaryotaPseudomonas Sp.LB media, DYGS mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
ProkaryotaPaenibacillus PolymyxaNA media, TSA mediaHS-SPME/GC-MSno
ProkaryotaPaenibacillus PolymyxaTSA mediaHS-SPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaBacillus Atrophaeusnutrient agarHS-SPME/GC-MSno
ProkaryotaBacillus Amyloliquefaciensnutrient agarHS-SPME/GC-MSno
ProkaryotaBacillus Licheniformisnutrient agarHS-SPME/GC-MSno
ProkaryotaBacillus Pumilusnutrient agarHS-SPME/GC-MSno
EukaryotaTuber MagnatumGC-MS-Ono
ProkaryotaBacillus AmyloliquefaciensTryptic soy agarSPME coupled with GC-MSno
ProkaryotaBacillus SubtilisTryptic soy agarSPME coupled with GC-MSno
ProkaryotaPaenibacillus PolymyxaTryptic soy agarSPME coupled with GC-MSno
ProkaryotaAlpha Proteobacterian/an/ano
ProkaryotaGamma Proteobacterian/an/ano
ProkaryotaAlcaligenes Faecalisn/an/ano
ProkaryotaDesulfovibrio Acrylicusn/an/ano
ProkaryotaParasporobacterium Paucivoransn/an/ano
ProkaryotaLactococcus Sp.n/an/ano
ProkaryotaLactobacillus Sp.n/an/ano
ProkaryotaLactobacillus Lactisn/an/ano
ProkaryotaBrevibacterium Linensn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaLactobacillus Brevisn/an/ano
ProkaryotaLactobacillus Hilgardiin/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPorphyromonas Gingivalisn/an/ano
ProkaryotaFusobacterium Nucleatumn/an/ano
ProkaryotaTreponema Denticolan/an/ano
ProkaryotaCitrobacter Freundiin/an/ano
ProkaryotaEscherichia Colin/an/ano
ProkaryotaShigella Flexnerin/an/ano
ProkaryotaSalmonella Enterican/an/ano
EukaryotaCandida Tropicalisn/an/ano
EukaryotaTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
ProkaryotaPseudomonas PutidaAB medium + 1% citrate or 0,02% citrate or 1% glucose +1% casaminoacid GC-FID,GC/MSno
ProkaryotaPseudomonas TolaasiiKBSPME-GCno
ProkaryotaPseudomonas PutidaKing's B AgarSPME-GC/MSno
ProkaryotaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSno
ProkaryotaKlebsiella PneumoniaeLB GCxGC-TOF-MSno
EukaryotaSchizophyllum Communen/an/ano
ProkaryotaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaPseudomonas PerolensTrypticase soil agar (BBL)GC/MSno
ProkaryotaAchromobacter Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
ProkaryotaSerratia Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
ProkaryotaEnterobacter Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
ProkaryotaEscherichia ColiLB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
ProkaryotaPeribacillus Sp.tryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPsychrobacillus VulpisMOLPHS-SPME-GC/MSno
ProkaryotaPsychrobacillus VulpisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPsychrobacillus Vulpistryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaMicrobacteriumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno


Methylsulfanylmethanedithiol

Compound Details

Synonymous names
Methanedithiol, (methylthio)-
88537-50-2
Methylsulfanyldisulfanylmethane
SCHEMBL7942252
DTXSID20336095
WNYJLAZPCLYYRD-UHFFFAOYSA-N
Microorganism:

No

IUPAC namemethylsulfanylmethanedithiol
SMILESCSC(S)S
InchiInChI=1S/C2H6S3/c1-5-2(3)4/h2-4H,1H3
FormulaC2H6S3
PubChem ID529072
Molweight126.3
LogP1.7
Atoms5
Bonds1
H-bond Acceptor3
H-bond Donor2
Chemical Classificationsulfur compounds sulfides thiols thioethers

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber MelanosporumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Melanosporumyes


2-methyl-3-methylsulfanylfuran

Compound Details

Synonymous names
2-methyl-3-(methylthio)furan
63012-97-5
2-Methyl-3-methylthiofuran
furan, 2-methyl-3-(methylthio)-
2-methyl-3-methylsulfanylfuran
2-methyl-3-(methylthio)-furan
2-Methyl-3-thiomethylfuran
FEMA no. 3949
2-Methyl-3-(methylthio)furan [FHFI]
M46N02LDL4
2-methyl-3-(methylsulfanyl)furan
UNII-M46N02LDL4
Dimethylthiofuran
1-Ethylundecyl 2-fluorobenzoate
2-methyl-3-methylsulfanyl-furan
SCHEMBL757595
2-Methyl-(3-Methylthio)furan
2-Methyl-3-(methylthio) furan
FEMA 3949
DTXSID50212237
Furan, 2-methyl-3-(methylthio)
BCP11303
MFCD03701635
AKOS015897445
CS-W013462
DS-11400
2-Methyl-3-methylthiofuran, >=98%, FG
M1838
NS00022586
H11351
EN300-1703881
A834150
Q-100727
Q27283471
InChI=1/C6H8OS/c1-5-6(8-2)3-4-7-5/h3-4H,1-2H
Microorganism:

Yes

IUPAC name2-methyl-3-methylsulfanylfuran
SMILESCC1=C(C=CO1)SC
InchiInChI=1S/C6H8OS/c1-5-6(8-2)3-4-7-5/h3-4H,1-2H3
FormulaC6H8OS
PubChem ID526618
Molweight128.19
LogP1.9
Atoms8
Bonds1
H-bond Acceptor2
H-bond Donor0
Chemical Classificationsulfur compounds heterocyclic compounds furan derivatives sulfides aromatic compounds thioethers
Supernatural-IDSN0272814

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANALu et al. 2022
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
ProkaryotaLysobacter Capsiciantifungal activity against the growth of Pythium ultimum, Rhizoctonia solani and Sclerotinia minorNAVlassi et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaTH mediumGC-IMSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
ProkaryotaLysobacter CapsiciNA-mediaGC-MSno


S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) Benzenecarbothioate

Compound Details

Synonymous names
MLS002706792
S-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl) benzenecarbothioate
NSC118349
CHEMBL1719648
DTXSID40946993
NADNGNYULOPOGE-UHFFFAOYSA-N
STK970951
AKOS002346542
MCULE-4760471751
NSC-118349
SMR001574191
AB00682022-01
1,2,4-Triazine-3,5(2H,4H)-dione, 6-benzoylthio-
S-(3,5-Dihydroxy-1,2,4-triazin-6-yl) benzenecarbothioate
S-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl) benzenecarbothioate #
Microorganism:

Yes

IUPAC nameS-(3,5-dioxo-2H-1,2,4-triazin-6-yl) benzenecarbothioate
SMILESC1=CC=C(C=C1)C(=O)SC2=NNC(=O)NC2=O
InchiInChI=1S/C10H7N3O3S/c14-7-8(12-13-10(16)11-7)17-9(15)6-4-2-1-3-5-6/h1-5H,(H2,11,13,14,16)
FormulaC10H7N3O3S
PubChem ID273249
Molweight249.25
LogP1.5
Atoms17
Bonds3
H-bond Acceptor5
H-bond Donor2
Chemical Classificationsulfur compounds carbamides nitrogen compounds sulfides amides azines thioethers

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


5-methyl-2,3-dihydrothiophene

Mass-Spectra

Compound Details

Synonymous names
5-Methyl-2,3-dihydrothiophene
2-Methyl-4,5-dihydrothiophene
4610-02-0
Thiophene,-2-methyl 4,5-dihydro-
2,3-Dihydro-5-methylthiophene
2,3-Dihydro-5-methyl-thiophene
Thiophene, 2,3-dihydro-5-methyl-
SCHEMBL257426
4,5-dihydro-2-methylthiophene
CHEBI:167067
KBUVXRDFMQNIPD-UHFFFAOYSA-N
5-Methyl-2,3-dihydrothiophene #
DTXSID401307233
Microorganism:

No

IUPAC name5-methyl-2,3-dihydrothiophene
SMILESCC1=CCCS1
InchiInChI=1S/C5H8S/c1-5-3-2-4-6-5/h3H,2,4H2,1H3
FormulaC5H8S
PubChem ID559083
Molweight100.18
LogP1.7
Atoms6
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationsulfur compounds heterocyclic compounds thioethers
CHEBI-ID167067
Supernatural-IDSN0181338

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Melanosporumn/aNASplivallo et al. 2007
EukaryotaTuber BorchiinanaSplivallo and Ebeler 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Melanosporumn/aT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).no
EukaryotaTuber BorchiinaSPME-GC/MS/O); GC-Ryes


2,4,6-trimethyl-1,3,5-trithiane

Mass-Spectra

Compound Details

Synonymous names
2,4,6-TRIMETHYL-1,3,5-TRITHIANE
Trithioacetaldehyde
2765-04-0
Thioacetaldehyde trimer
23769-39-3
alpha-Trithioacetaldehyde
beta-Trithioacetaldehyde
1,3,5-Trithiane, 2,4,6-trimethyl-
2,4,6-Trimethyl-s-trithiane
s-Trithiane, 2,4,6-trimethyl-
K8GLL4NEZI
(2alpha,4alpha,6alpha)-2,4,6-Trimethyl-1,3,5-trithiane
cis-2,4,6-Trimethyl-1,3,5-trithiane
Thioacetaldehyde cyclic trimer
1,3,5-Trimethyl-S-trithiane
4HQ3RWP831
cis,cis-2,4,6-Trimethyl-1,3,5-trithiane
23769-40-6
1,3,5-Trimethyl-2,4,6-trithiane
S-Trithiane, 2,4,6-trimethyl-, cis-2,4,cis-2,6-
1,3,5-Trithiane, 2,4,6-trimethyl, #1
1,3,5-Trithiane, 2,4,6-trimethyl, #2
TRANS-2,4,6-TRIMETHYL-1,3,5-TRITHIANE
UNII-K8GLL4NEZI
UNII-4HQ3RWP831
UNII-C6MG282Q6S
Thioacetaldehyde beta-form [MI]
EINECS 245-870-4
beta-2,4,6-Trimethyl-1,3,5-trithiane
1,5-Trimethyl-s-trithiane
2,6-Trimethyl-s-trithiane
s-Trithiane,4,6-trimethyl-
C6MG282Q6S
SCHEMBL1641407
.BETA.-TRITHIOACETALDEHYDE
DTXSID20863018
CHEBI:169269
.ALPHA.-TRITHIOACETALDEHYDE
2,6-Trimethyl-1,3,5-trithiane
DTXSID901030914
1,3,5-Trithiane, 2,4,6-trimethyl-, (2alpha,4alpha,6alpha)-
2E,6E-Trimethyl-1,3,5-trithiane
NSC227897
1,5-Trithiane, 2,4,6-trimethyl-
AKOS024337231
NSC 227897
NSC-227897
2E,4E,6E-Trimethyl-1,3,5-trithiane
2E, 4E,6E-Trimethyl-1,3,5-trithiane
THIOACETALDEHYDE .BETA.-FORM [MI]
DB-239485
NS00051634
NS00126699
THIOACETALDEHYDE .ALPHA.- FORM [MI]
A819145
.ALPHA.-2,4,6-TRIMETHYL-1,3,5-TRITHIANE
.BETA.-2,4,6-TRIMETHYL-1,3,5-TRITHIANE
2,4,6-Trimethyl-S-trithiane (trithioacetaldehyde)
Q27259604
Q27282085
InChI=1/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H
1,3,5-TRITHIANE, 2,4,6-TRIMETHYL-, (2.ALPHA.,4.ALPHA.,6.ALPHA.)-
1,3,5-TRITHIANE, 2,4,6-TRIMETHYL-, (2.ALPHA.,4.ALPHA.,6.BETA.)-
Microorganism:

Yes

IUPAC name2,4,6-trimethyl-1,3,5-trithiane
SMILESCC1SC(SC(S1)C)C
InchiInChI=1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
FormulaC6H12S3
PubChem ID17696
Molweight180.4
LogP3.5
Atoms9
Bonds0
H-bond Acceptor3
H-bond Donor0
Chemical Classificationsulfur compounds heterocyclic compounds thioethers
CHEBI-ID169269
Supernatural-IDSN0437576

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


2-pentylthiophene

Mass-Spectra

Compound Details

Synonymous names
2-PENTYLTHIOPHENE
4861-58-9
2-n-Pentylthiophene
Thiophene, 2-pentyl-
2-n-Amylthiophene
2-pentyl-thiophene
1-Methylbutylthiophene
L79LOS1ZKM
MFCD00041017
2-Amylthiophene
C9H14S
UNII-L79LOS1ZKM
EINECS 225-465-9
SCHEMBL176020
2-Pentylthiophene, AldrichCPR
DTXSID8063628
FEMA NO. 4387
CHEBI:89509
2-PENTYLTHIOPHENE [FHFI]
AKOS006230222
DS-4807
MCULE-5834588939
SB66868
SY034123
DB-030431
CS-0128837
NS00022222
P1835
EN300-88036
F15453
A827569
W-106046
Q27161703
Microorganism:

Yes

IUPAC name2-pentylthiophene
SMILESCCCCCC1=CC=CS1
InchiInChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
FormulaC9H14S
PubChem ID20995
Molweight154.27
LogP4.3
Atoms10
Bonds4
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic compounds sulfur compounds heterocyclic compounds thioethers
CHEBI-ID89509
Supernatural-IDSN0251427

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
EukaryotaCryptococcus Nemorosusliquid YPD mediumGC-MSno
EukaryotaMetschnikowia Andauensisliquid YPD mediumGC-MSno


2,5-dimethylthiophene

Compound Details

Synonymous names
2,5-DIMETHYLTHIOPHENE
638-02-8
Thiophene, 2,5-dimethyl-
2,5-dimethyl-thiophene
MFCD00005452
V6DDX6WB12
NSC-60689
UNII-V6DDX6WB12
NSC60689
EINECS 211-313-9
2,5 Dimethylthiophene
Thiophene,5-dimethyl-
2,5-dimethyl thiophene
SCHEMBL64283
2 pound not5-Dimethylthiophene
DTXSID2074295
2,5-Dimethylthiophene, >=98%
2,5-Dimethylthiophene, 98.5%
CHEBI:167073
NSC 60689
AKOS000121512
AKOS016017809
PS-3263
AC-18077
SY018010
2,5-Dimethylthiophene, analytical standard
DB-054553
CS-0022382
D1591
NS00022605
EN300-21089
F11266
2,5-Dimethylthiophene, purum, >=98.0% (GC)
A834530
W-104874
Q27291590
F0001-1465
InChI=1/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H
Microorganism:

No

IUPAC name2,5-dimethylthiophene
SMILESCC1=CC=C(S1)C
InchiInChI=1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
FormulaC6H8S
PubChem ID12514
Molweight112.19
LogP2.4
Atoms7
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic compounds sulfur compounds heterocyclic compounds thioethers
CHEBI-ID167073
Supernatural-IDSN0117347

mVOC Specific Details

Boiling Point
DegreeReference
135 median

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaFusarium OxysporumonionWang et al. 2018
EukaryotaFusarium ProliferatumonionWang et al. 2018
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaFusarium OxysporumLiquid onion extract medium (LOM)SPME, GC-MSyes
EukaryotaFusarium ProliferatumLiquid onion extract medium (LOM)SPME, GC-MSyes


3-methylthiophene

Mass-Spectra

Compound Details

Synonymous names
3-METHYLTHIOPHENE
616-44-4
Thiophene, 3-methyl-
3-Thiotolene
beta-Methylthiophene
3-methyl-thiophene
Methyl-3-thiophene
84928-92-7
.beta.-Methylthiophene
FK9ID0X5QV
MFCD00005470
NSC-65439
CCRIS 2937
P3MT
EINECS 210-482-6
NSC 65439
BRN 0001300
b-Thiotolene
3-methyl thiophene
3-THIENYLMETHANE
UNII-FK9ID0X5QV
3-Methylthiophene, 98%
WLN: T5SJ C1
5-17-01-00331 (Beilstein Handbook Reference)
DTXSID8060666
CHEBI:89007
AMY40151
NSC65439
3-Methylthiophene, analytical standard
AKOS009156543
PS-9336
DB-053956
M0440
NS00022510
EN300-55387
Q-100711
Q27161143
F0001-1633
InChI=1/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H
Microorganism:

Yes

IUPAC name3-methylthiophene
SMILESCC1=CSC=C1
InchiInChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3
FormulaC5H6S
PubChem ID12024
Molweight98.17
LogP2.3
Atoms6
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic compounds sulfur compounds heterocyclic compounds thioethers
CHEBI-ID89007
Supernatural-IDSN0303234

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al. 2004
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
EukaryotaTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
EukaryotaTuber MelanosporumNoneNoneyes


3-methyl-1-benzothiophene

Compound Details

Synonymous names
3-Methylbenzo[b]thiophene
1455-18-1
3-Methylbenzothiophene
Benzo[b]thiophene, 3-methyl-
3-Methyl-1-benzothiophene
3-Methylthianaphthene
3-Methylbenzo(b)thiophene
3-Methyl-1-thiaindene
3-Methylthioindene
Benzothiophene, 3-methyl-
3-Methylbenzylthiophene
Benzo(b)thiophene, 3-methyl-
MFCD00040243
3-methyl-benzo[b]thiophene
7A0P7EI9XF
NSC-267241
3-Methylbenzo[b)thiophene
EINECS 215-934-6
NSC267241
NSC 267241
3-methyl-benzothiophene
UNII-7A0P7EI9XF
3- methylbenzo[b]thiophene
SCHEMBL12301
3-Methyl-1-benzothiophene #
3-Methylbenzothiophene, 96%
DTXSID8074526
BBL103439
STL557249
AKOS005199224
CS-W010979
MCULE-3295544255
AC-16554
AS-50136
BP-12802
SY048677
DB-042789
M1952
NS00024743
EN300-49257
O11035
J-512889
3-Methyl-1-thiaindene; 3-Methylbenzothiophene; 3-Methylthianaphthene; NSC 267241
Microorganism:

No

IUPAC name3-methyl-1-benzothiophene
SMILESCC1=CSC2=CC=CC=C12
InchiInChI=1S/C9H8S/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3
FormulaC9H8S
PubChem ID73817
Molweight148.23
LogP3.3
Atoms10
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationsulfur compounds aromatic compounds benzenoids heterocyclic compounds thioethers
Supernatural-IDSN0342954

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaChromera VeliaCulture Collection of Algae and Protozoa (CCAP) at the SAMS Limited Scottish Marine Institute (Oban, Argyll, Scotland, UK)Koteska et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaChromera Veliaseawater media L1OSSA/GC-MSno


2,3-dimethylthiophene

Mass-Spectra

Compound Details

Synonymous names
2,3-Dimethylthiophene
632-16-6
Thiophene, 2,3-dimethyl-
2,3-dimethyl-thiophene
MFCD00130081
VJY61TQ8W6
2,3,Dimethylthiophene
EINECS 211-170-2
2.3-Dimethylthiophene
DIMETHYLTHIOPHENE
2,3-dirnethylthiophene
2,3-dimethyl thiophene
2,3- dimethyl-thiophene
UNII-VJY61TQ8W6
SCHEMBL113923
DTXSID50212550
BBL102631
GEO-01225
STL556434
AKOS005167027
PS-5890
SB66949
DB-021331
NS00035369
C16125
EN300-100000
A834280
W-200471
Microorganism:

Yes

IUPAC name2,3-dimethylthiophene
SMILESCC1=C(SC=C1)C
InchiInChI=1S/C6H8S/c1-5-3-4-7-6(5)2/h3-4H,1-2H3
FormulaC6H8S
PubChem ID34295
Molweight112.19
LogP2.4
Atoms7
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic compounds sulfur compounds heterocyclic compounds thioethers
Supernatural-IDSN0040033

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes