Results for:
chemical Classification: sulfur

2-ethylthiophene

Mass-Spectra

Compound Details

Synonymous names
ETHYLTHIOPHENE
JCCCMAAJYSNBPR-UHFFFAOYSA-N
2-ETHYLTHIOPHENE
2-Ethylthiophene, analytical standard
2-ethyl-thiophene
AC1L21MF
AC1Q2TY3
Thiophene, ethyl-
PubChem5536
I215
ACMC-209qjc
SCHEMBL91161
KM2500
E0380
CTK1G9588
RP19077
VT20131
A10387
2-Ethylthiophene, 97%
BC210545
Thiophene, 2-ethyl-
HE347980
HE000268
ZINC2005192
ST2409968
AK-76635
TRA0093890
AC-16553
CJ-30999
AJ-32454
BR-76635
AN-47847
KB-23705
ANW-38662
ZINC02005192
MFCD00005461
ST51053474
RTR-027311
AM20110253
DB-056989
TR-027311
E5616Q8745
J-800138
J-640134
J-509337
MEt 2-Cl-4-mEtpyrimidine-6-carboxylate
I09-1097
I09-0212
AKOS005257557
UNII-E5616Q8745
4CH-015162
FT-0652034
FT-0622652
FT-0612297
EN300-21167
F0001-2170
872-55-9
EINECS 212-830-2
MolPort-000-155-381
Microorganism:

Yes

IUPAC name2-ethylthiophene
SMILESCCC1=CC=CS1
InchiInChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
FormulaC6H8S
PubChem ID13388
Molweight112.19
LogP2.84
Atoms15
Bonds15
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationThiophenes sulfur thioethers

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


Methylsulfanyl(methylsulfinyl)methane

Mass-Spectra

Compound Details

Synonymous names
methanesulfinyl(methylsulfanyl)methane
Methanesulfinyl-methylsulfanyl-methane
Methyl methylmercaptomethyl sulfoxide
methyl methylsulphinylmethyl sulphide
methylsulfanyl(methylsulfinyl)methane
methyl methylsulfinylmethyl sulfide
Methyl methylthiomethyl sulphoxide
Methylsulfinyl(methylthio)methane
Methyl methylthiomethyl sulfoxide
methyl (methylthiomethyl)sulphoxide
OTKFCIVOVKCFHR-UHFFFAOYSA-N
methyl methylsulfinyl-methyl sulfide
methylsulfinyl (methylthio)methane
Formaldehyde Dimethyl Dithioacetal S-Oxide
FAMSO
(Methylsulfanyl)(methylsulfinyl)methane
(Methylthio)dimethyl sulfoxide
Formaldehyde dimethyl mercaptal S-oxide
Formaldehyde methyl mercaptal S-oxide
Methyl((methylsulfinyl)methyl)sulfane
methyl (methylthiomethyl) sulphoxide
Methyl (methylsulfinyl)methyl sulfide
Methyl (methylthiomethyl) sulfoxide
Methyl (methylthio)methyl sulfoxide
(Methylsulfinyl)(methylthio)methane
Sulfide, methyl (methylsulfinyl)methyl
AC1L40OD
(Methylsulfanyl)(methylsulfinyl)methane;(methylsulfinyl)(methylthio)-methan
M0805
CTK4H0906
Methane,(methylsulfinyl)(methylthio)-
SCHEMBL364365
RL03236
ACMC-209i1t
A23492
OR259344
OR012361
NSC181492
X-3724
ANW-27663
BP-12695
Methane, (methylsulfinyl)(methylthio)-
SC-87090
KB-54793
MFCD00002091
DB-026948
NSC 181492
NSC-181492
TR-014039
AKOS000278611
J-522615
FT-0628753
MCULE-3167702486
EINECS 251-577-2
95833-60-6
33577-16-1
MolPort-006-126-736
Microorganism:

Yes

IUPAC namemethylsulfanyl(methylsulfinyl)methane
SMILESCSCS(=O)C
InchiInChI=1S/C3H8OS2/c1-5-3-6(2)4/h3H2,1-2H3
FormulaC3H8OS2
PubChem ID99129
Molweight124.22
LogP-0.56
Atoms14
Bonds13
H-bond Acceptor1
H-bond Donor0
Chemical Classificationsulfoxides thioethers sulfur compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Magnatumn/aItalian geographical areas ( Umbria, Piedmont, Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)Gioacchini et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


1-(methyldisulfanyl)butane

Mass-Spectra

Compound Details

Synonymous names
Butylmethyl persulfide
Disulfide,butylmethyl
ABUPWXCYFWRZKL-UHFFFAOYSA-N
Butyl methyl disulfide
Methyl butyl disulfide
Methyl n-butyl disulphide
AC1LAWA4
Disulfide, butyl methyl
Methyl n-butyl disulfide
1-(Methyldisulfanyl)butane
2,3-Diathiaheptane
2,3-dithiaheptane
CTK2F2059
SCHEMBL575853
LP095847
DTXSID20334793
60779-24-0
Microorganism:

Yes

IUPAC name1-(methyldisulfanyl)butane
SMILESCCCCSSC
InchiInChI=1S/C5H12S2/c1-3-4-5-7-6-2/h3-5H2,1-2H3
FormulaC5H12S2
PubChem ID521941
Molweight136.27
LogP2.65
Atoms19
Bonds18
H-bond Acceptor0
H-bond Donor0
Chemical Classificationsulfur compounds disulfides

mVOC Specific Details


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


1-methylsulfanylpentan-3-one

Compound Details

Synonymous names
LEZZIANNWFYCND-UHFFFAOYSA-N
AC1LAWNK
1-methylsulfanylpentan-3-one
CTK1J4352
Ethyl 2-(methylthio)ethyl ketone
1D904C7W5B
OR128508
UNII-1D904C7W5B
DTXSID80334890
SCHEMBL12943418
1-(Methylthio)-3-pentanone
1-(Methylthio)pentan-3-one
1-(Methylsulfanyl)-3-pentanone #
AKOS013484784
3-Pentanone, 1-(methylthio)-
66735-69-1
Microorganism:

Yes

IUPAC name1-methylsulfanylpentan-3-one
SMILESCCC(=O)CCSC
InchiInChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3
FormulaC6H12OS
PubChem ID522224
Molweight132.22
LogP1.86
Atoms20
Bonds19
H-bond Acceptor1
H-bond Donor0
Chemical Classificationsulfur compounds thioethers ketones

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBurkholderia Ambifaria LMG 19467Groenhagen et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBurkholderia Ambifaria LMG 19467Luria-Bertani medium, Malt ExtractYes


1-methylsulfanylpentane

Mass-Spectra

Compound Details

Synonymous names
Methylthiapentane
1-methylsulfanylpentane
FOJGPFUFFHWGFQ-UHFFFAOYSA-N
Amyl methylsulfide
Methyl pentyl sulphide
Pentyl methyl sulfide
METHYL PENTYL SULFIDE
Amyl methyl sulfide
2-Thiaheptane
AC1Q2WOT
Methyl n-pentyl sulfide
ACMC-1BVUN
n-Amyl methyl sulfide
Sulfide, methyl pentyl
Methyl n-amyl sulfide
1-(Methylsulfanyl)pentane
AC1L26A0
1-(Methylthio)pentane
1-(Methylsulfanyl)pentane #
7567AF
CTK6E1704
A0452
SCHEMBL198977
NSC164935
OR024972
SCHEMBL7096729
LP077525
ZINC1644625
KB-47394
ACM1741839
ANW-22699
FCH1115986
DTXSID00169762
CC-32418
CJ-26539
MFCD00027274
C-00725
NSC-164935
TC-111444
AKOS024429053
FT-0633813
Pentane, 1-(methylthio)-
I14-56809
MCULE-6566108868
1741-83-9
MolPort-003-909-485
InChI=1/C6H14S/c1-3-4-5-6-7-2/h3-6H2,1-2H
Microorganism:

Yes

IUPAC name1-methylsulfanylpentane
SMILESCCCCCSC
InchiInChI=1S/C6H14S/c1-3-4-5-6-7-2/h3-6H2,1-2H3
FormulaC6H14S
PubChem ID15620
Molweight118.24
LogP2.89
Atoms21
Bonds20
H-bond Acceptor0
H-bond Donor0
Chemical Classificationsulfur compounds thioethers

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Magnatumn/aItalian geographical areas (Umbria, Marche)Gioacchini et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


1-benzothiophene

Mass-Spectra

Compound Details

Synonymous names
Benzothiofuran
BENZOTHIOPHENE
Benzothiophen
benzthiophene
Thianaphtene
Thianaphthen
Thianaphthene
Thianapthene
Thionaphthene
benzothiole
FCEHBMOGCRZNNI-UHFFFAOYSA-N
1-Benzothiophene
1-benzothiophen
1-Thiaindene
AC1Q7FWQ
BENZO(B)THIOPHENE
Benzo[b]thiophene
benzo2,3thiophene
C8H6S
AC1L1OA1
Benzothiophene (VAN)
2,3-Benzothiophene
benzo[b]-thiophene
SCHEMBL7023
Thianaphthene, 95%
Thianaphthene, 98%
K725
KSC119A3H
ACMC-1C0G7
CHEMBL87112
PubChem13545
B0093
ACT02274
BIDD:GT0845
EBD35263
LS40109
NSC47196
RP20160
CS-D1193
DTXSID2052736
HE000599
HE295436
HE295437
PS-5775
SBB055961
STK053859
A845195
B-3825
CHEBI:35858
ZINC1679161
073790YQ2G
AJ-29566
AK-44148
AN-42721
ANW-40379
BR-44148
CJ-27504
GEO-00284
KB-47714
NSC 47196
NSC-47196
SC-15696
SC-17616
TL8005980
BDBM50167948
MFCD00005864
ZINC01679161
AI3-15523
AM20041456
RTR-029658
ST24033336
TR-029658
UNII-073790YQ2G
AKOS005258172
I01-2465
Q-100899
FT-0085066
95-15-8
Z940713406
2,3-Dihydro-1-benzothiophene-3-ylium
EN300-36787
Benzo[b]thiophene, 98% 5g
MCULE-7277751906
EINECS 202-395-7
11095-43-5
MolPort-001-738-534
25951-EP2269978A2
25951-EP2269985A2
25951-EP2269991A2
25951-EP2272832A1
25951-EP2272972A1
25951-EP2272973A1
25951-EP2275401A1
25951-EP2277858A1
25951-EP2277872A1
25951-EP2277874A1
25951-EP2280000A1
25951-EP2281818A1
25951-EP2284150A2
25951-EP2284151A2
25951-EP2284152A2
25951-EP2284153A2
25951-EP2284155A2
25951-EP2284156A2
25951-EP2284157A1
25951-EP2284164A2
25951-EP2284174A1
25951-EP2284920A1
25951-EP2287140A2
25951-EP2287148A2
25951-EP2287150A2
25951-EP2287160A1
25951-EP2289871A1
25951-EP2289893A1
25951-EP2292586A2
25951-EP2292590A2
25951-EP2292592A1
25951-EP2292604A2
25951-EP2292611A1
25951-EP2292630A1
25951-EP2295419A2
25951-EP2295429A1
25951-EP2295432A1
25951-EP2295433A2
25951-EP2295503A1
25951-EP2298732A1
25951-EP2298766A1
25951-EP2298767A1
25951-EP2298770A1
25951-EP2301912A2
25951-EP2301913A1
25951-EP2301914A1
25951-EP2301916A2
25951-EP2301923A1
25951-EP2305219A1
25951-EP2305637A2
25951-EP2305644A1
25951-EP2305648A1
25951-EP2305651A1
25951-EP2305695A2
25951-EP2305696A2
25951-EP2305697A2
25951-EP2305698A2
25951-EP2308510A1
25951-EP2308562A2
25951-EP2308832A1
25951-EP2308840A1
25951-EP2308849A1
25951-EP2308850A1
25951-EP2308854A1
25951-EP2308863A1
25951-EP2311796A1
25951-EP2311797A1
25951-EP2311798A1
25951-EP2311799A1
25951-EP2311825A1
25951-EP2311828A1
25951-EP2314558A1
25951-EP2314575A1
25951-EP2314581A1
25951-EP2314587A1
25951-EP2371811A2
25951-EP2371812A1
25951-EP2371831A1
28394-EP2270505A1
28394-EP2275412A1
28394-EP2281815A1
28394-EP2305640A2
28394-EP2311828A1
28394-EP2311842A2
28394-EP2314581A1
46561-EP2272517A1
46561-EP2305250A1
46561-EP2311826A2
141883-EP2270010A1
141883-EP2292593A2
195794-EP2272972A1
195794-EP2272973A1
195794-EP2277872A1
InChI=1/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6
Microorganism:

Yes

IUPAC name1-benzothiophene
SMILESC1=CC=C2C(=C1)C=CS2
InchiInChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
FormulaC8H6S
PubChem ID7221
Molweight134.2
LogP2.85
Atoms15
Bonds16
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationThiophenes benzothiophenes sulfur compounds thioethers benzenoids heterocyclic compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
FungiTuber BrumaleFortywoodland of the Basilicata regionMauriello et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
FungiTuber Brumalemicroextraction–gas chromatography–mass spectrometry analysis (SPME–GC–MS)No


Butane-1-thiol

Mass-Spectra

Compound Details

Synonymous names
butylmercaptan
Mercaptobutane
Butylthiol
Butanethiol
WQAQPCDUOCURKW-UHFFFAOYSA-N
Thiobutyl alcohol
n-Butylmercaptan
Normal butyl thioalcohol
BUTYL MERCAPTAN
n-Butanethiol
1-Mercaptobutane
1-butylmercaptan
butane thiol
n-butanthiol
n-Butylthiol
Bear skunk
n-Butyl thioalcohol
n-Butyl mercaptan
1-Butanethiol
1-butanthiol
1-Butyl mercaptan
AC1Q7GP6
1-Butanethiol, analytical standard
ACMC-1BQE3
butane-1-thiol
AC1L1Q29
n-C4H9SH
KSC177I2P
HSDB 290
B0685
CTK0H7427
RP18545
Jsp000766
CHEMBL3188256
DTXSID6026824
LP067032
LS-2589
OR035338
1-Butanethiol, >=98%
NCI-C60866
ZINC4706588
A802088
1-Butanethiol, 99%
DSSTox_CID_6824
SC-78824
77OY909F30
DSSTox_GSID_26824
AN-22577
ANW-16091
Caswell No. 119D
DSSTox_RID_78221
ZINC04706588
MFCD00004905
DB-003605
RTR-034020
TR-034020
AI3-22954
UNII-77OY909F30
LT01409538
I09-0182
EPA Pesticide Chemical Code 125001
AKOS009031443
J-002332
FT-0607554
TRA-0191961
FEMA No. 3478
BRN 1730908
Tox21_200811
UN 2347 (Related)
109-79-5
NCGC00258365-01
NCGC00248839-01
CAS-109-79-5
EINECS 203-705-3
32812-85-4
MolPort-001-783-829
4779-86-6 (hydrochloride salt)
146589-EP2377849A2
146589-EP2292597A1
1-Butanethiol, purum, >=97.0% (GC)
4-01-00-01555 (Beilstein Handbook Reference)
23601-34-5 (mercury(+2) salt)
36169-16-1 (tin(+2) salt)
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
Molweight90.18
LogP2.06
Atoms15
Bonds14
H-bond Acceptor0
H-bond Donor1
Chemical ClassificationThiols sulfur compounds

mVOC Specific Details

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

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


1-isothiocyanatobutane

Mass-Spectra

Compound Details

Synonymous names
Butylisothiocyanate
butanisothiocyanate
Butylsenfoel
n-butylisothiocyanate
Butyl isothiocyanate
1-Isothiocyanatobutane
LIMQQADUEULBSO-UHFFFAOYSA-N
n-butyl-isothiocyanate
n-Butyl isothiocyanate
Butyl isothiocyanate, analytical standard
BuNCS
Isothiocyanic Acid Butyl Ester
1-isothiocyanato-butane
1-Isothiocyanatobutane #
AC1L1XQI
Butyl mustard oil
1-butyl isothiocyanate
n-Butyl isothio cyanate
Isothiocyanic acid n-butyl ester
ISOTHIOCYANIC ACID, BUTYL ESTER
Butane,1-isothiocyanato-
AC1Q2WU0
Butyl isothiocyanate, 99%
KM0295
ACMC-1B1E1
V6817
I0249
CTK3I9933
Butane, 1-isothiocyanato-
VZ21323
SCHEMBL152568
Butyl isothiocyanate, United States Pharmacopeia (USP) Reference Standard
LP045642
DTXSID7060467
CHEMBL1814588
SBB060985
NSC194808
OR000384
CHEBI:50534
A832240
ZINC1733350
CJ-06956
4Y31800S6C
TRA0075620
LS-86394
CJ-29478
ANW-33212
KB-48508
MFCD00004824
ZINC01733350
AI3-18424
DB-022994
NSC 194808
NSC-194808
UNII-4Y31800S6C
TR-020572
RTR-020572
ST51047068
J-670003
AKOS000118861
J-801002
FT-0607991
I14-19271
592-82-5
MCULE-3952129182
EINECS 209-770-4
MolPort-000-147-023
137314-EP2371831A1
Microorganism:

Yes

IUPAC name1-isothiocyanatobutane
SMILESCCCCN=C=S
InchiInChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
FormulaC5H9NS
PubChem ID11613
Molweight115.19
LogP2.39
Atoms16
Bonds15
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationIsothiocyanates sulfur compounds nitrogen containing compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber BorchiiT. 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
FungiTuber BorchiiYes


1-methylsulfanylbutane

Mass-Spectra

Compound Details

Synonymous names
1-methylsulfanylbutane
WCXXISMIJBRDQK-UHFFFAOYSA-N
Butyl methyl thioether
Methyl butyl sulfide
Butyl methyl sulphide
Butyl methyl sulfide
Methyl butyl sulphide
AC1L1ZDO
2-THIAHEXANE
n-Butyl methyl sulphide
2N5IMB9XAP
Methyl-n-butyl sulfide
Sulfide, butyl methyl
n-Butyl methyl sulfide
UNII-2N5IMB9XAP
1-(Methylthio)butane
7343AF
CTK2F3803
1-(Methylsulfanyl)butane #
B0729
SCHEMBL111229
ACMC-209n8v
.alpha.-(Methylthio)butane
OR012216
DTXSID0060852
SCHEMBL9263441
LP100174
ZINC2031624
A834026
FCH1116062
CJ-31766
ANW-34397
AN-46903
TL8004279
ZINC02031624
MFCD00015256
C-52516
ST50409849
TC-123142
I09-0126
AKOS015897438
FT-0654652
Butane, 1-(methylthio)-
628-29-5
MCULE-2799775567
EINECS 211-034-2
InChI=1/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H
Microorganism:

Yes

IUPAC name1-methylsulfanylbutane
SMILESCCCCSC
InchiInChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3
FormulaC5H12S
PubChem ID12339
Molweight104.21
LogP2.44
Atoms18
Bonds17
H-bond Acceptor0
H-bond Donor0
Chemical Classificationsulfur compounds thioethers

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber 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
FungiTuber MelanosporumYes


Propane-1-thiol

Mass-Spectra

Compound Details

Synonymous names
propylmercaptan
Propanethiol
Propanethiols
propanthiol
Propylthiol
n-Propylmercaptan
SUVIGLJNEAMWEG-UHFFFAOYSA-N
Thiopropyl alcohol
PROPYL MERCAPTAN
propane thiol
n-Propylthiol
n-propanethiol
1-Propylmercaptan
n-Thiopropyl alcohol
1-Mercaptopropane
n-Propyl mercaptan
Propyl mercaptan, analytical standard
NPM™
1-Propanethiol
1-propylthiol
1-propanthiol
AC1Q7GOX
Mercaptan C3
AC1L1POU
3-Mercaptopropyl Silica Gel
1-Propyl mercaptan
Propane-1-thiol
1-propane thiol
1-propyl thiol
KSC176I9H
n-C3H7SH
Propyl mercaptan, >=98%
UN2402
M1979
CTK0H6493
4AB0N08V2H
P0488
ZINC897490
LTBB002964
UNII-4AB0N08V2H
HSDB 1037
C08390
CCRIS 1246
CHEBI:8473
DTXSID5026750
OR000158
OR273946
CHEMBL1236818
LS-3076
Jsp000626
1-Propanethiol, 99%
A801560
ACMC-2098n6
SC-91751
AN-22461
ANW-15472
TRA0025519
KB-13187
MFCD00004900
TR-001374
RTR-001374
I09-0183
J-001693
AKOS000121933
ZINC112983710
FT-0625298
FT-0608279
FT-0695249
FEMA No. 3521
BRN 1696860
107-03-9
F8880-8482
MCULE-8267649092
1-Propanethiol, natural, >=98%, FG
EINECS 203-455-5
79869-58-2
51285-52-0
Propanethiols [UN2402] [Flammable liquid]
MolPort-001-782-697
6898-84-6 (hydrochloride salt)
135302-EP2274983A1
135120-EP2280000A1
135120-EP2292228A1
135302-EP2292228A1
146588-EP2292597A1
146588-EP2377849A2
4-01-00-01449 (Beilstein Handbook Reference)
InChI=1/C3H8S/c1-2-3-4/h4H,2-3H2,1H
1-PROPANETHIOL 3 3'-[[2 2-BIS[(3-MERCAPTOPROPOXY)METHYL]-1 3-PROPANEDIYL]BIS(OXY)]BIS-
Microorganism:

Yes

IUPAC namepropane-1-thiol
SMILESCCCS
InchiInChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
FormulaC3H8S
PubChem ID7848
Molweight76.16
LogP1.61
Atoms12
Bonds11
H-bond Acceptor0
H-bond Donor1
Chemical ClassificationThiols sulfur compounds

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a


1,2-benzothiazol-3-one

Compound Details

Synonymous names
benzisothiazolone
Benzocil
DMSMPAJRVJJAGA-UHFFFAOYSA-N
Proxel
XBINX
Acticide BIT
Canguard BIT
Denicide BIT
IPX
Nipacide BIT
benzisothiazoline-3-one
Proxel AB
Proxel BD
Proxel BDN
Proxel CF
Proxel GXL
Proxel PL
Proxel Press Paste
Proxel TN
AC1Q6DWD
Benzisothiazolin-3-one
benzoisothiazol-3-one
C7H5NOS
Apizas AP-DS
San-aibac AP
1,2-Benzisothiazolone
1,2-Benzothiazolinone
AC1L2A5K
AC1Q6H1E
Proxel LV-S
Proxel Press Paste D
Canguard BIT 20DPG
HRA0F1A4R3
Proxel Ultra 5
Bestcide 200K
Bioban BIT 20DPG
BIT 10W
Denicide BIT 20N
KSC201Q7J
Nipacide BIT 10W
Preventol BIT 20D
Proxel HL 2
Proxel XL 2
Acticide BW 20
BIT 20
Canguard Ultra BIT 20LE
Nipacide BIT 20
Nuosept 485
Nuosept 491
Nuosept 495
Proxel GXL(S)
PubChem15685
SCHEMBL26078
Topcide 600
UNII-HRA0F1A4R3
B2430
BDBM46658
CTK1A1874
Parmetol B 70
Parmetol D 11
Proxel BD 20
ACMC-209u7v
Benzo[d]isothiazol-3-ol
Benzo[d]isothiazol-3-one
CHEMBL297304
NE11261
SD 202
Troysan 1050
2,3-Dihydrobenzisothiazol-3-one
B66088
CCRIS 6369
HMS1755P21
HMS2706H20
HSDB 8271
Koralone B 119
1,2-BIT
3-Hydroxy-1,2-benzisothiazole
AC-2653
BC210059
Benzisothiazol-3(2H)-one
DTXSID5032523
FS-3163
HE000966
HE264717
Jsp005181
SCHEMBL5586024
1,2-Benzisothiazoline-3-one
1,2-benzoisothiazolin-3-one
1,2-Benzoisothiazoline-3-one
A818398
M-4954
ZINC2581983
1,2-benzisothiazole-3-one
1,2-Benzisothiazolin-3-one
1,2-Benzoisothiazol-3-one
AB0008332
AB1001358
AJ-43052
AK-46705
AN-13744
ANW-43433
BR-46705
Caswell No. 079A
Caswell No. 513A
cid_17520
DSSTox_GSID_32523
LS-33607
SC-15324
TL8002104
1,2-BENZISOTHIAZOL-3-ONE
CHEBI:167099
DSSTox_CID_12523
DSSTox_RID_78967
MFCD00044001
1,2-benzothiazol-3-one
AM20060449
DB-027306
ST51051514
AKOS001062434
AKOS030227972
EPA Pesticide Chemical Code 098901
Epitope ID:115004
I01-0074
SD 202 (bactericide)
W-107178
Z56983154
MLS000771034
REGID_for_CID_17520
SMR000344133
Benzo[d]isothiazol-3(2H)-one
EN300-17679
Tox21_300489
F0288-0100
2634-33-5
MCULE-3257757873
NCGC00164206-01
NCGC00248077-01
NCGC00254467-01
1,2-Benzisothiazol-3(2H)-one
1,2-benzoisothiazol-3(2H)-one
EINECS 220-120-9
1,2-BENZISOTHAZOL-3(2H)-ONE
40991-37-5
54392-14-2
75037-67-1
CAS-2634-33-5
1,2-Benzisothiazol-3(2H)-one, analytical standard
101964-01-6
2,3-dihydro-3-oxo-1,2-benzisothiazole
552320-00-0
919284-21-2
2,3-dihydro-1,2-benzothiazol-3-one
MolPort-000-002-044
MolPort-023-219-636
1094749-54-8
AE-562/40151878
MLS-0254244.0001
1,2-Benzisothiazol-3(2H)-one, 97%
InChI=1/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9
Microorganism:

Yes

IUPAC name1,2-benzothiazol-3-one
SMILESC1=CC=C2C(=C1)C(=O)NS2
InchiInChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
FormulaC7H5NOS
PubChem ID17520
Molweight151.18
LogP1.36
Atoms15
Bonds16
H-bond Acceptor1
H-bond Donor1
Chemical Classificationsulfur compounds benzenoids lactames thiazoles isothiazoles ketones nitrogen containing compounds

mVOC Specific Details

Boiling Point
DegreeReference
327.6 deg CEuropean Commission; Opinion on Benzisothiazolinone, SCCS/1482/12, Scientific Committee on Consumer Safety, June 26-27, 2012. Available from, as of July 21, 2015: http://ec.europa.eu/health/scientific_committees/consumer_safety/docs/sccs_o_099.pdf
Volatilization
The Henry's Law constant for 1,2-benzisothiazoline-3-one is estimated as 5X10-10 atm-cu m/mole(SRC) derived from its vapor pressure, 2.78X10-6 mm Hg(1), and water solubility, 1100 mg/L(1). This Henry's Law constant indicates that 1,2-benzisothiazoline-3-one is expected to be essentially nonvolatile from water surfaces(2). 1,2-Benzisothiazoline-3-one's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). 1,2-benzisothiazoline-3-one is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) European Commission; Opinion on Benzisothiazolinone, SCCS/1482/12, Scientific Committee on Consumer Safety, June 26-27, 2012. Available from, as of July 21, 2015: http://ec.europa.eu/health/scientific_committees/consumer_safety/docs/sccs_o_099.pdf (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1,2-benzisothiazoline-3-one can be estimated to be 34(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1,2-benzisothiazoline-3-one is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of July 21, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2.78X10-6 mm Hg at 25 deg CEuropean Commission; Opinion on Benzisothiazolinone, SCCS/1482/12, Scientific Committee on Consumer Safety, June 26-27, 2012. Available from, as of July 21, 2015: http://ec.europa.eu/health/scientific_committees/consumer_safety/docs/sccs_o_099.pdf
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens FZB42Agriculture University of Nanjing, ChinaTahir et al. 2017
BacteriaBacillus Artrophaeus LSSC22Agriculture University of Nanjing, ChinaTahir et al. 2030
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens FZB42LBSPME-GC-MSno
BacteriaBacillus Artrophaeus LSSC22LBSPME-GC-MSno


1,2,4-trithiolane

Compound Details

Synonymous names
QHGFEUAAQKJXDI-UHFFFAOYSA-N
AC1L1SOA
AC1Q7G1L
OF568IX8QZ
UNII-OF568IX8QZ
CTK1A6599
HE082052
SCHEMBL1039752
1,2,4-TRITHIOLANE
DTXSID70183091
289-16-7
Microorganism:

Yes

IUPAC name1,2,4-trithiolane
SMILESC1SCSS1
InchiInChI=1S/C2H4S3/c1-3-2-5-4-1/h1-2H2
FormulaC2H4S3
PubChem ID9258
Molweight124.23
LogP1.47
Atoms9
Bonds9
H-bond Acceptor0
H-bond Donor0
Chemical Classificationsulfur compounds trithiolanes thioethers

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBurkholderia Sp. AD24bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
BacteriaChryseobacterium Sp. AD48nanaTyc et al., 2015
BacteriaJanthinobacterium Sp. AD80nanaTyc et al., 2015
BacteriaTsukamurella Sp. AD106nanaTyc et al., 2015
FungiTuber Magnatumn/aItalian geographical areas ( Umbria, Piedmont, Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)Gioacchini et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBurkholderia Sp. AD24TSBAGC-Q-TOFno
BacteriaChryseobacterium Sp. AD48Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaJanthinobacterium Sp. AD80Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaTsukamurella Sp. AD106Tryptic soy broth agarGC/MS-Q-TOFNo
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


1,3-dithietane

Compound Details

Synonymous names
ITXACGPMGJCSKF-UHFFFAOYSA-N
AC1L37T6
1,3-Dithietane
CTK1A3751
HE082668
DTXSID10182861
287-53-6
InChI=1/C2H4S2/c1-3-2-4-1/h1-2H
Microorganism:

Yes

IUPAC name1,3-dithietane
SMILESC1SCS1
InchiInChI=1S/C2H4S2/c1-3-2-4-1/h1-2H2
FormulaC2H4S2
PubChem ID136129
Molweight92.17
LogP1.19
Atoms8
Bonds8
H-bond Acceptor0
H-bond Donor0
Chemical Classificationsulfur compounds thioethers

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaChryseobacterium Sp. AD48nanaTyc et al., 2015
BacteriaJanthinobacterium Sp. AD80nanaTyc et al., 2015
BacteriaTsukamurella Sp. AD106nanaTyc et al., 2015
BacteriaBurkholderia Sp. AD24bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaChryseobacterium Sp. AD48Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaJanthinobacterium Sp. AD80Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaTsukamurella Sp. AD106Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaBurkholderia Sp. AD24TSBAGC-Q-TOFno


1,3-thiazole

Mass-Spectra

Compound Details

Synonymous names
FZWLAAWBMGSTSO-UHFFFAOYSA-N
THIAZOLE
thiazolyl
thiazol
LOM
AC1Q7FWR
AC1L1SO4
320RCW8PEF
KSC203E3D
CHEMBL15605
Thiazole, >=99%
UNII-320RCW8PEF
1,3-Thiazole
CTK0J1956
CTK1A3231
Thiazole, 99%
W5152
EBD21459
RP18434
CCRIS 3205
5H-Thiazol-1-ium
BBL027512
DTXSID2059776
HE020875
HE287325
HE295320
HE332029
HE332030
Jsp005506
LS-3118
STL372725
1,3-Thiazole #
A819630
ACMC-209h54
CHEBI:43732
K-7104
ZINC1484626
AN-23348
ANW-26486
CJ-05093
CJ-23661
KB-61584
TRA0058302
BB_SC-8800
MFCD00005315
ZINC01484626
CS-W001237
DB-000360
RTC-020622
TC-020622
AKOS005146301
I14-1088
Q-100366
BRN 0103852
FEMA No. 3615
FT-0083516
FT-0631899
TRA-0204970
EN300-22312
288-47-1
MCULE-2839580990
EINECS 206-021-3
28589-79-9
857224-45-4
6016-EP0930075A1
6016-EP2269978A2
6016-EP2269985A2
6016-EP2269987A1
6016-EP2269990A1
6016-EP2269991A2
6016-EP2269992A1
6016-EP2270002A1
6016-EP2270004A1
6016-EP2270010A1
6016-EP2270113A1
6016-EP2270505A1
6016-EP2272509A1
6016-EP2272517A1
6016-EP2272537A2
6016-EP2272813A2
6016-EP2272827A1
6016-EP2272828A1
6016-EP2272832A1
6016-EP2272845A2
6016-EP2272846A1
6016-EP2272849A1
6016-EP2272935A1
6016-EP2272972A1
6016-EP2272973A1
6016-EP2275105A1
6016-EP2275395A2
6016-EP2275401A1
6016-EP2275404A1
6016-EP2275409A1
6016-EP2275411A2
6016-EP2275412A1
6016-EP2275421A1
6016-EP2275469A1
6016-EP2277858A1
6016-EP2277872A1
6016-EP2277874A1
6016-EP2280000A1
6016-EP2280006A1
6016-EP2280009A1
6016-EP2280010A2
6016-EP2280014A2
6016-EP2281563A1
6016-EP2281815A1
6016-EP2281818A1
6016-EP2281819A1
6016-EP2284149A1
6016-EP2284150A2
6016-EP2284151A2
6016-EP2284152A2
6016-EP2284153A2
6016-EP2284155A2
6016-EP2284156A2
6016-EP2284157A1
6016-EP2284164A2
6016-EP2284920A1
6016-EP2287140A2
6016-EP2287148A2
6016-EP2287150A2
6016-EP2287165A2
6016-EP2287166A2
6016-EP2287167A1
6016-EP2287168A2
6016-EP2287940A1
6016-EP2289871A1
6016-EP2289876A1
6016-EP2289965A1
6016-EP2292586A2
6016-EP2292590A2
6016-EP2292592A1
6016-EP2292593A2
6016-EP2292595A1
6016-EP2292611A1
6016-EP2292619A1
6016-EP2292620A2
6016-EP2292630A1
6016-EP2295402A2
6016-EP2295406A1
6016-EP2295419A2
6016-EP2295426A1
6016-EP2295427A1
6016-EP2295432A1
6016-EP2295433A2
6016-EP2295439A1
6016-EP2298731A1
6016-EP2298732A1
6016-EP2298743A1
6016-EP2298749A1
6016-EP2298766A1
6016-EP2298767A1
6016-EP2298770A1
6016-EP2298772A1
6016-EP2298778A1
6016-EP2299509A1
6016-EP2299510A1
6016-EP2301536A1
6016-EP2301538A1
6016-EP2301912A2
6016-EP2301913A1
6016-EP2301914A1
6016-EP2301916A2
6016-EP2301918A1
6016-EP2301923A1
6016-EP2301936A1
6016-EP2302003A1
6016-EP2305219A1
6016-EP2305250A1
6016-EP2305637A2
6016-EP2305640A2
6016-EP2305642A2
6016-EP2305648A1
6016-EP2305651A1
6016-EP2305652A2
6016-EP2305657A2
6016-EP2305658A1
6016-EP2305659A1
6016-EP2305671A1
6016-EP2305672A1
6016-EP2305677A1
6016-EP2305688A1
6016-EP2305695A2
6016-EP2305696A2
6016-EP2305697A2
6016-EP2305698A2
6016-EP2305769A2
6016-EP2308510A1
6016-EP2308562A2
6016-EP2308812A2
6016-EP2308832A1
6016-EP2308833A2
6016-EP2308838A1
6016-EP2308848A1
6016-EP2308854A1
6016-EP2308863A1
6016-EP2308869A1
6016-EP2308874A1
6016-EP2308880A1
6016-EP2309584A1
6016-EP2311455A1
6016-EP2311796A1
6016-EP2311797A1
6016-EP2311798A1
6016-EP2311799A1
6016-EP2311811A1
6016-EP2311818A1
6016-EP2311825A1
6016-EP2311826A2
6016-EP2311842A2
6016-EP2314575A1
6016-EP2314582A1
6016-EP2314583A1
6016-EP2314585A1
6016-EP2314586A1
6016-EP2314587A1
6016-EP2314590A1
6016-EP2315303A1
6016-EP2315502A1
6016-EP2316452A1
6016-EP2316459A1
6016-EP2316470A2
6016-EP2316831A1
6016-EP2316832A1
6016-EP2316833A1
6016-EP2316905A1
6016-EP2316906A2
6016-EP2371811A2
6016-EP2371831A1
6016-EP2372017A1
6016-EP2372804A1
6016-EP2374454A1
6016-EP2378585A1
MolPort-000-158-628
37304-EP2295439A1
37304-EP2311802A1
37304-EP2311803A1
4-27-00-00960 (Beilstein Handbook Reference)
InChI=1/C3H3NS/c1-2-5-3-4-1/h1-3
Microorganism:

Yes

IUPAC name1,3-thiazole
SMILESC1=CSC=N1
InchiInChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
FormulaC3H3NS
PubChem ID9256
Molweight85.12
LogP0.63
Atoms8
Bonds8
H-bond Acceptor1
H-bond Donor0
Chemical Classificationsulfur compounds thiazoles nitrogen containing compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaKlebsiella Pneumoniae ATCC 13883Rees et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaKlebsiella Pneumoniae ATCC 13883LBSPME / GCxGC-TOFMSno


1-(1,3-thiazol-2-yl)ethanone

Mass-Spectra

Compound Details

Synonymous names
acetylthiazole
MOMFXATYAINJML-UHFFFAOYSA-N
AC1LATPQ
2-Acetylthiazole
2-acetylthiazol
5-acetyl thiazole
thiazole-2-acetyl
2-ACETYL THIAZOLE
Methyl 2-thiazolyl ketone
PubChem9940
ACMC-1CG1J
KSC203Q4P
AC1Q1K09
1-Thiazol-2-ylmethanone
Thiazole, 2-acetyl
CTK1A3847
Ketone, methyl 2-thiazolyl
1-thiazol-2-ylethanone
W4783
SCHEMBL247631
STR03999
VT10038
T80017
16IGS5268I
HMS3039C05
ZINC164484
HE000473
DTXSID0030162
EN003135
Jsp004853
ZB008160
PS-5288
SY004958
SBB085685
AC-3209
CHEMBL1589555
2-Acetylthiazole, 99%
UNII-16IGS5268I
1-thiazol-2-yl-ethanone
1-(2-Thiazolyl)ethanone
M-6437
AN-13169
ST2416310
SC-02806
AJ-16174
AK-46781
TRA0078780
WTI-11915
ANW-25389
BR-46781
KB-13336
DSSTox_GSID_30162
CJ-02145
DSSTox_CID_10162
MFCD00005324
DSSTox_RID_78838
ZINC00164484
DB-020350
ST51053466
RTR-036241
CS-W008970
TR-036241
2-acetyl-1,3-thiazole
AM20090269
1-(thiazol-2-yl)ethanone
AKOS005259005
Q-100310
1-(2-thiazolyl)-ethanone
I09-0075
2-Acetylthiazole, >=99%, FG
MLS002415692
SMR001370882
FT-0610984
Tox21_303515
EN300-67228
Tox21_202054
Z1741957278
F0001-0826
NCGC00259603-01
NCGC00257353-01
NCGC00091718-02
NCGC00091718-01
24295-03-2
Ethanone, 1-(2-thiazolyl)-
1-(Thiazol-2-yl)ethan-1-one
Ketone, methyl 2-thiazolyl (7CI,8CI)
MolPort-000-145-926
CAS-24295-03-2
1-(1,3-Thiazol-2-yl)ethanone
1-(1,3-Thiazol-2-yl)ethan-1-one
Microorganism:

Yes

IUPAC name1-(1,3-thiazol-2-yl)ethanone
SMILESCC(=O)C1=NC=CS1
InchiInChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
FormulaC5H5NOS
PubChem ID520108
Molweight127.16
LogP0.57
Atoms13
Bonds13
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationThiazoles ketones sulfur compounds nitrogen containing compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaPseudomonas Frederiksbergensis S04naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Frederiksbergensis S24naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Veronii R02narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Vranovensis R01narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaStreptomycesJones et al. eLife 2017;6:e21738.
Fungi Fusarium Sp.Dickschat et al. 2011
FungiPleurotus CystidiosusnanaUsami et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaPseudomonas Frederiksbergensis S04LB mediumGC/MSYes
BacteriaPseudomonas Frederiksbergensis S24LB mediumGC/MSYes
BacteriaPseudomonas Veronii R02LB mediumGC/MSYes
BacteriaPseudomonas Vranovensis R01LB mediumGC/MSYes
BacteriaStreptomycesYPD agarGCxGC-TOFMSno
Fungi Fusarium Sp.no
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo


1,3-dithian-2-yl(phenyl)methanone

Compound Details

Synonymous names
UUTGHMJIZSVFHG-UHFFFAOYSA-N
AC1LBC1S
CTK0J7426
HE325376
DTXSID90339275
1,3-dithian-2-yl-phenylmethanone
2-Benzoyl-1,3-dithiane
Ketone, m-dithian-2-yl phenyl
1,3-Dithian-2-yl(phenyl)methanone
1,3-Dithian-2-yl(phenyl)methanone #
Methanone, 1,3-dithian-2-ylphenyl-
21504-07-4
Microorganism:

Yes

IUPAC name1,3-dithian-2-yl(phenyl)methanone
SMILESC1CSC(SC1)C(=O)C2=CC=CC=C2
InchiInChI=1S/C11H12OS2/c12-10(9-5-2-1-3-6-9)11-13-7-4-8-14-11/h1-3,5-6,11H,4,7-8H2
FormulaC11H12OS2
PubChem ID555140
Molweight224.34
LogP2.97
Atoms26
Bonds27
H-bond Acceptor1
H-bond Donor0
Chemical Classificationsulfur compounds benzenoids ketones dithianes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Magnatumn/aItalian geographical areas ( Tuscany)Gioacchini et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


2-ethylhexane-1-thiol

Mass-Spectra

Compound Details

Synonymous names
UCJMHYXRQZYNNL-UHFFFAOYSA-N
2-Ethylhexylmercaptan
2-Ethylhexanethiol
2-Ethylhexyl Mercaptan
AC1Q7GO3
AC1L38Q5
8002AF
ACMC-20anw5
2-Ethyl-1-hexanethiol
2-Ethylhexane-1-thiol
E1031
CTK2H9460
SCHEMBL186018
2-Ethylhexanethiol, 97%
LP003036
TRA0030022
DB-055760
RT-004931
KB-170308
W-104452
AKOS024257631
1-Hexanethiol, 2-ethyl-
FT-0636444
7341-17-5
EINECS 230-854-1
110502-32-4
MolPort-006-118-662
Microorganism:

Yes

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
Molweight146.29
LogP3.76
Atoms27
Bonds26
H-bond Acceptor0
H-bond Donor1
Chemical Classificationthiols sulfur compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Magnatumn/aItalian geographical areas ( Umbria)Gioacchini et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


2-propylsulfanylethanol

Compound Details

Synonymous names
KCWWXXYQPUDKBX-UHFFFAOYSA-N
2-propylsulfanylethanol
2-Hydroxyethyln-propylsulfide
AC1Q2YLI
AC1L3IQL
2-Hydroxyethyl propyl sulfide
2-(Propylsulfanyl)ethanol
2-Hydroxyethyl n-propyl sulfide
T300
2-(Propylthio)ethanol
2-(Propylsulfanyl)ethanol #
ACMC-209fyz
2-propylthioethan-1-ol
P0734
CTK8B1244
.beta.-Hydroxyethyl-n-propyl sulfide
SCHEMBL178530
NSC84225
2-(N-Propylthio)Ethanol
SBB058605
OR028157
LP048599
ZINC1736716
ANW-24969
CCG-40481
DTXSID00177367
CJ-29544
NSC-84225
2-(propylsulfanyl)ethan-1-ol
ZINC01736716
MFCD00014041
DB-045998
ST50409590
TC-113714
AKOS009075549
FT-0612601
Ethanol, 2-(propylthio)-
I14-102175
MCULE-8371796663
EINECS 245-241-4
22812-90-4
Microorganism:

Yes

IUPAC name2-propylsulfanylethanol
SMILESCCCSCCO
InchiInChI=1S/C5H12OS/c1-2-4-7-5-3-6/h6H,2-5H2,1H3
FormulaC5H12OS
PubChem ID89850
Molweight120.21
LogP1.05
Atoms19
Bonds18
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols thioethers sulfur compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Magnatumn/aItalian geographical areas ( Piedmont)Gioacchini et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


2-sulfanylethanol

Mass-Spectra

Compound Details

Synonymous names
Monothioethyleneglycol
betamercaptoethanol
beta-Hydroxyethylmercaptan
beta-Hydroxyethanethiol
Mercaptoetanol
Mercaptoethanol
Monothioethylene glycol
Monothioglycol
Thiomonoglycol
Hydroxyethyl mercaptan
Beta-Mercaptoethanol
hydroxyethyl sulfide
Thioethylene glycol
Thioglycol
2-Hydroxyethylmercaptan
b-mercaptoethanol
DGVVWUTYPXICAM-UHFFFAOYSA-N
2-Hydroxyethanethiol
2-mercaptoethanol
2-Sulfanylethanol
BME
SEO
.beta.-Hydroxyethylmercaptan
2-Hydroxyethyl mercaptan
2-Mercaptoethyl alcohol
.beta.-Hydroxyethanethiol
2-hydroxy-ethanethiol
2-Thioethanol
2-Mercaptoethanol, for electrophoresis
2-Sulfanylethanol #
2-SULFHYDRYL-ETHANOL
.beta.-Mercaptoethanol
2-mercapto ethanol
2-mercapto-ethanol
2-sulfanyl-ethanol
2-mercaptoethanol,beta-mercaptoethanol,2-hydroxy-1-ethanethiol,2-hydroxyethyl mercaptan,monothioethyleneglycol,thioglycol
AC1L1BR3
2-ME
Ethylene glycol, monothio-
1-Hydroxy-2-mercaptoethane
1-Mercapto-2-hydroxyethane
BDBM7971
2-Hydroxy-1-ethanethiol
NSC3723
UN2966
WLN: SH2Q
14R9K67URN
CTK2F3219
HMS502H06
M0058
M1948
2-Mercapto-1-ethanol
2-sulfanylethan-1-ol
CHEMBL254951
DB03345
1-Ethanol-2-thiol
C00928
CCRIS 2097
Emery 5791
ETHYLTHIO, 2-HYDROXY-
HSDB 5199
LTBB001446
UNII-14R9K67URN
DTXSID4026343
Ethanol, 2-mercapto-
NSC 3723
NSC-3723
OR034985
OR190438
OR292965
OR292966
STL482546
UN 2966
A832651
CHEBI:41218
ZINC8216595
AN-41806
BP-21398
LS-66846
USAF EK-4196
MFCD00004890
NINDS_000784
2-Mercaptoethanol, >=99.0%
AI3-07710
CCG-231050
KB-173393
KB-173421
TR-020825
AKOS000118900
DivK1c_000784
KBio1_000784
Q-200296
BRN 0773648
FT-0612764
IDI1_000784
60-24-2
I14-19306
2-Mercaptoethanol, PharmaGrade, Manufactured under appropriate controls for use as raw material in pharma or biopharmaceutical production.
F0001-1577
2-Mercaptoethanol, for synthesis, 99.0%
MCULE-2252943288
EINECS 200-464-6
Thioglycol [UN2966] [Poison]
2-Mercaptoethanol, 98% 250g
2-Mercaptoethanol, SAJ special grade, >=99.0%
99748-78-4
2341-EP2284157A1
2341-EP2295429A1
2344-EP2272972A1
2344-EP2272973A1
2344-EP2277872A1
2344-EP2305648A1
MolPort-003-938-002
Thioglycol [UN2966] [Poison]
16605-EP2281563A1
16605-EP2316459A1
67670-EP2269996A1
67670-EP2272972A1
67670-EP2272973A1
67670-EP2277872A1
67670-EP2292597A1
67670-EP2295414A1
67670-EP2301627A1
67670-EP2305808A1
67670-EP2308839A1
67670-EP2377849A2
2-Mercaptoethanol, for HPLC derivatization, >=99.0% (GC)
2-Mercaptoethanol, BioUltra, for molecular biology, >=99.0% (GC)
4-01-00-02428 (Beilstein Handbook Reference)
2-Mercaptoethanol, for molecular biology, for electrophoresis, suitable for cell culture, BioReagent, 99% (GC/titration)
InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H
Microorganism:

Yes

IUPAC name2-sulfanylethanol
SMILESC(CS)O
InchiInChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2
FormulaC2H6OS
PubChem ID1567
Molweight78.13
LogP-0.11
Atoms10
Bonds9
H-bond Acceptor1
H-bond Donor2
Chemical Classificationalcohols thiols sulfur compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for 2-mercaptoehtanol is estimated as 1.8X10-7 atm-cu m/mole(SRC) derived from its vapor pressure, 1.76 mm Hg(1), and an assigned value for water solubility of 1.00X10+6 mg/L (miscible)(2). This Henry's Law constant indicates that 2-mercaptoethanol is expected to be essentially nonvolatile from water surfaces(3). 2-Mercaptoethanol's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may not occur(SRC). 2-Mercaptoethanol is expected to volatilize from dry soil surfaces(SRC) based upon its extrapolated vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) O'Neil MJ, ed; The Merck Index. 13th ed Whitehouse Station, NJ: Merck and Co., Inc., p. 1050 (2001) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2-mercaptoethanol can be estimated to be 1.3(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2-mercaptoethanol is expected to have very high mobility in soil.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.756 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.

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Magnatumn/aItalian geographical areas (Piedmont, Molise)Gioacchini et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


2-methoxy-1,3-thiazole

Compound Details

Synonymous names
MJJRDTKNLLMJDJ-UHFFFAOYSA-N
2-Methoxythiazole
2-Methoxy thiazole
AC1LB31L
AC1Q57TR
KSC174C3J
ACMC-209cuy
W3176
M1753
CTK0H4134
SCHEMBL303744
AB09330
VT10108
RP08233
M2608G1
Thiazole, 2-methoxy-
STL414555
HE000326
Jsp006425
ZINC2381581
A808366
B-7271
CJ-08108
TRA0090071
ST2410103
AB0022336
SC-46438
AJ-34704
AK-46322
ANW-20936
KB-25065
BR-46322
DTXSID60341744
MFCD01631143
CS-W005816
2-Methoxy-1,3-thiazole
DB-021309
RTC-069084
TC-069084
ST51054020
AKOS006223670
I14-1097
Q-100170
FT-0637101
2-Methoxy-1,3-thiazole #
MCULE-3994738925
14542-13-3
2-Methoxy-1,3-thiazole, 97%
MolPort-000-139-596
Microorganism:

Yes

IUPAC name2-methoxy-1,3-thiazole
SMILESCOC1=NC=CS1
InchiInChI=1S/C4H5NOS/c1-6-4-5-2-3-7-4/h2-3H,1H3
FormulaC4H5NOS
PubChem ID575451
Molweight115.15
LogP1.16
Atoms12
Bonds12
H-bond Acceptor2
H-bond Donor0
Chemical Classificationthiazoles nitrogen containing compounds sulfur compounds ethers

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPleurotus Sajor-cajunanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPleurotus Sajor-cajunaGC/MSNo