Results for:
chemical Classification: Thiocyanates

Methyl Thiocyanate

Mass-Spectra

Compound Details

Synonymous names
METHYL THIOCYANATE
556-64-9
Methyl sulfocyanate
Methylrhodanid
thiocyanatomethane
Thiocyanic acid, methyl ester
Methyl rhodanate
Methylthiokyanat
Methane, thiocyanato-
Thiocyanic Acid Methyl Ester
CH3SCN
MeSCN
(methylsulfanyl)carbonitrile
55I23VY6IE
NSC-9368
Methylthiokyanat [Czech]
Methylrhodanid [German]
methylthiocyanate
Methyl Rhodanide
HSDB 5691
NSC 9368
EINECS 209-134-6
BRN 1098357
UNII-55I23VY6IE
methylthiocyanide
AI3-16178
cyanomethyl thioether
METHYL THIOCYANIDE
Methyl thiocyanate, 97%
WLN: NCS1
4-03-00-00327 (Beilstein Handbook Reference)
METHYL THIOCYANATE [MI]
DTXSID5060304
CHEBI:61112
METHYL THIOCYANATE [HSDB]
NSC9368
CS-M0697
THIOCYANIC ACID,METHYL ESTER
MFCD00001830
AKOS009158012
MCULE-3677411130
InChI=1/C2H3NS/c1-4-2-3/h1H
NS00022371
T0201
EN300-43044
Q5928515
Microorganism:

Yes

IUPAC namemethyl thiocyanate
SMILESCSC#N
InchiInChI=1S/C2H3NS/c1-4-2-3/h1H3
FormulaC2H3NS
PubChem ID11168
Molweight73.12
LogP0.9
Atoms4
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationnitrogen compounds nitriles thiocyanates sulfur compounds
CHEBI-ID61112
Supernatural-IDSN0403354

mVOC Specific Details

Boiling Point
DegreeReference
130 °C peer reviewed
Volatilization
The Henry's Law constant for methyl thiocyanate is estimated as 4.4X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that methyl thiocyanate will volatilize from water surfaces(2,SRC). 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) is estimated as approximately 20 hours(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 8.6 days(2,SRC). Methyl thiocyanate's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces is expected (SRC). The potential for volatilization of methyl thiocyanate from dry soil surfaces may exist(SRC) based on a measured vapor pressure of 12 mm Hg(4).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE(eds), Boca Raton, FL: CRC Press (1985) (4) Perry RH, Green D; Perry's Chemical Handbook, Physical and Chemical Data, NY, NY: McGraw Hill 6th ed (1984)
Solubility
VERY SLIGHTLY SOL IN WATER; MISCIBLE WITH ALC, ETHER
Literature: Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 1045
Literature: #Soluble in carbon tetrachloride.
Literature: Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press Inc., 1995-1996., p. 3-320
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for methyl thiocyanate can be estimated to be about 8.3(SRC). According to a recommended classification scheme(2), this estimated Koc value suggests that methyl thiocyanate is expected to have very high mobility in soil(SRC).
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
12.1 mm Hg at 25 deg CPerry RH, Green D; Perry's Chemical Handbook, Physical and Chemical Data, NY,NY: McGraw Hill 6th ed p. 3-58 (1984)

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
ProkaryotaPseudomonas AeruginosaNANAShestivska et al. 2011
ProkaryotaPseudomonas AeruginosaNANAFitzgerald et al. 2021
ProkaryotaStaphylococcus AureusNANAFitzgerald et al. 2021
ProkaryotaPseudomonas AeruginosaNANABean et al. 2012
ProkaryotaPseudomonas AeruginosaNANADavis et al. 2020
ProkaryotaPseudomonas AeruginosaNANALawal et al. 2018a
ProkaryotaPseudomonas AeruginosaNANAAhmed et al. 2023
ProkaryotaPseudomonas UmsongensisLobaria pulmonaria lichen thalli, AustriaCernava 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
EukaryotaRhizoctonia Solanidirectional root growth of Brassica rapa rootsNAMoisan et al. 2021
ProkaryotaCollimonas Fungivoransn/aNAGarbeva et al. 2014
ProkaryotaSerratia Plymuthicanamaize rhizosphere, NetherlandsGarbeva et al. 2014
ProkaryotaCollimonas Pratensisnarhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
ProkaryotaTsukamurella Sp.nanaTyc et al. 2015
ProkaryotaJanthinobacterium Sp.nanaTyc et al. 2015
ProkaryotaStreptomyces Sp.NAJones et al. 2017
EukaryotaRhizoctonia Solanicollection of the Sugar Beet Research Institute, Bergen op Zoom, The NetherlandsCordovez et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaMueller-Hinton BrothSPME/GC-MSno
ProkaryotaPseudomonas AeruginosaBHISPME/GC-MSno
ProkaryotaPseudomonas AeruginosaLBSPME/GC-MSno
ProkaryotaPseudomonas AeruginosaTSBSPME/GC-MSno
ProkaryotaStaphylococcus AureusTSBSPME/GC-MSno
ProkaryotaStaphylococcus AureusLBSPME/GC-MSno
ProkaryotaStaphylococcus AureusBHISPME/GC-MSno
ProkaryotaPseudomonas Aeruginosalysogeny brothSPME/GCxGC-MSno
ProkaryotaPseudomonas AeruginosaLB brothSPME/GCxGC-MSno
ProkaryotaPseudomonas AeruginosaNBTD/GC-MSno
ProkaryotaPseudomonas AeruginosaASMTD/GC-MSno
ProkaryotaPseudomonas UmsongensisR2AGC/MS SPMEno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
EukaryotaRhizoctonia Solani1/5th PDA mediumGC-MSno
ProkaryotaCollimonas FungivoransHeadspace trapping/GC-MSno
ProkaryotaSerratia Plymuthicasand containing artificial root exudatesGC/MSno
ProkaryotaCollimonas Pratensissand containing artificial root exudatesGC/MSno
ProkaryotaTsukamurella Sp.Tryptic soy broth agarGC/MS-Q-TOFno
ProkaryotaJanthinobacterium Sp.Tryptic soy broth agarGC/MS-Q-TOFno
ProkaryotaStreptomyces Sp.YPD agarGCxGC-TOFMSno
EukaryotaRhizoctonia SolaniPotato Dextrose Agar3Tenax TA / TDGC-MSno


1-isothiocyanatobutane

Mass-Spectra

Compound Details

Synonymous names
Butyl isothiocyanate
592-82-5
1-Isothiocyanatobutane
n-Butyl isothiocyanate
Butane, 1-isothiocyanato-
1-butyl isothiocyanate
Butylisothiocyanate
ISOTHIOCYANIC ACID, BUTYL ESTER
NSC 194808
Isothiocyanic acid n-butyl ester
1-isothiocyanato-butane
CHEBI:50534
MFCD00004824
4Y31800S6C
NSC-194808
EINECS 209-770-4
Butylsenfoel
AI3-18424
UNII-4Y31800S6C
BuNCS
n-butylisothiocyanate
n-butyl-isothiocyanate
n-Butyl isothio cyanate
1-Isothiocyanatobutane #
Butyl isothiocyanate, 8CI
Butyl isothiocyanate, 99%
SCHEMBL152568
Isothiocyanic Acid Butyl Ester
CHEMBL1814588
DTXSID7060467
FEMA NO. 4082
BUTYL ISOTHIOCYANATE [FHFI]
NSC194808
BUTYL ISOTHIOCYANATE [USP-RS]
AKOS000118861
MCULE-3952129182
Butyl isothiocyanate, analytical standard
DB-022994
I0249
NS00022461
EN300-19446
D91107
A832240
J-670003
J-801002
Q27122105
F1915-0013
Z104473876
Butyl isothiocyanate, United States Pharmacopeia (USP) Reference Standard
Microorganism:

No

IUPAC name1-isothiocyanatobutane
SMILESCCCCN=C=S
InchiInChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
FormulaC5H9NS
PubChem ID11613
Molweight115.2
LogP2.9
Atoms7
Bonds3
H-bond Acceptor2
H-bond Donor0
Chemical Classificationisothiocyanates sulfur compounds nitrogen compounds
CHEBI-ID50534
Supernatural-IDSN0206396

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber 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
EukaryotaTuber Borchiiyes


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


1-isothiocyanato-2-methylpropane

Compound Details

Synonymous names
Isobutyl isothiocyanate
591-82-2
1-Isothiocyanato-2-methylpropane
i-Butyl isothiocyanate
2-Methylpropyl isothiocyanate
Isobutylisothiocyanate
Propane, 1-isothiocyanato-2-methyl-
1-isothiocyanato-2-methyl-propane
Isothiocyanic acid, isobutyl ester
Isothiocyanic Acid Isobutyl Ester
A498ZC6Z4F
CHEMBL3593941
EINECS 209-733-2
BRN 1740371
UNII-A498ZC6Z4F
isobutyl-isothiocyanate
2-methylpropylisothiocyanate
4-04-00-00653 (Beilstein Handbook Reference)
SCHEMBL841951
NSDDRJXKROCWRZ-UHFFFAOYSA-
DTXSID10207846
1-Isothiocyanato-2-methylpropane #
Isobutyl isothiocyanate, AldrichCPR
BBL027869
BDBM50104736
MFCD00022062
STK399808
ISOBUTYL ISOTHIOCYANATE [FHFI]
AKOS000212504
MCULE-8043723276
2-METHYL-1-PROPYL ISOTHIOCYANATE
DB-016590
I0186
NS00022452
Propane, 1-isothiocyanato-2-methyl- (9CI)
EN300-18640
D91096
J-670004
J-801003
Q27273617
Z87001659
InChI=1/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3
Microorganism:

Yes

IUPAC name1-isothiocyanato-2-methylpropane
SMILESCC(C)CN=C=S
InchiInChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3
FormulaC5H9NS
PubChem ID68960
Molweight115.2
LogP2.8
Atoms7
Bonds2
H-bond Acceptor2
H-bond Donor0
Chemical Classificationsulfur compounds nitrogen compounds isothiocyanates
Supernatural-IDSN0253810

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus LicheniformisLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHMülner et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus Licheniformisnutrient agarHS-SPME/GC-MSno


1-ethoxy-4-isothiocyanatobenzene

Compound Details

Synonymous names
4-Ethoxyphenyl isothiocyanate
3460-49-9
1-Ethoxy-4-isothiocyanatobenzene
4-isothiocyanatophenetol
4-ETHOXYPHENylisoTHIOCYANATE
p-Ethoxyphenyl isothiocyanate
1-ethoxy-4-isothiocyanato-benzene
Benzene, 1-ethoxy-4-isothiocyanato-
MFCD00041096
EINECS 222-410-0
NSC108217
4-Isothiocyanatophenetole
p-ethoxyphenylisothiocyanate
SCHEMBL631317
Phenylisothiocyanate, 4-ethoxy
1-isothiocyanato-4-ethoxybenzene
DTXSID00188175
Ethyl 4-isothiocyanatophenyl ether
HMS1786H11
1-Ethoxy-4-isothiocyanatobenzene #
STK315328
AKOS000212245
MCULE-1652582968
NSC 108217
NSC-108217
PS-10282
SY061716
DB-048663
NS00029695
4-ISOQUINOLINECARBOXYLICACID,ETHYLESTER
EN300-16935
E79198
J-802136
F2121-0326
InChI=1/C9H9NOS/c1-2-11-9-5-3-8(4-6-9)10-7-12/h3-6H,2H2,1H
Microorganism:

Yes

IUPAC name1-ethoxy-4-isothiocyanatobenzene
SMILESCCOC1=CC=C(C=C1)N=C=S
InchiInChI=1S/C9H9NOS/c1-2-11-9-5-3-8(4-6-9)10-7-12/h3-6H,2H2,1H3
FormulaC9H9NOS
PubChem ID77006
Molweight179.24
LogP3.9
Atoms12
Bonds3
H-bond Acceptor3
H-bond Donor0
Chemical Classificationaromatic compounds sulfur compounds ethers nitrogen compounds benzenoids isothiocyanates

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


N-[2-(3-isothiocyanatophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine

Compound Details

Synonymous names
BSQPQAZWLCMVIC-UHFFFAOYSA-N
Benzeneethanamine, 3-isothiocyanato-N-[2.alpha.-[1-tetrahydropyrrolyl]-
N-[2-(3-Isothiocyanatophenyl)ethyl]-N-methyl-2-(1-pyrrolidinyl)cyclohexanamine #
Microorganism:

No

IUPAC nameN-[2-(3-isothiocyanatophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine
SMILESCN(CCC1=CC(=CC=C1)N=C=S)C2CCCCC2N3CCCC3
InchiInChI=1S/C20H29N3S/c1-22(14-11-17-7-6-8-18(15-17)21-16-24)19-9-2-3-10-20(19)23-12-4-5-13-23/h6-8,15,19-20H,2-5,9-14H2,1H3
FormulaC20H29N3S
PubChem ID558812
Molweight343.5
LogP5.5
Atoms24
Bonds6
H-bond Acceptor4
H-bond Donor0
Chemical Classificationamines aromatic compounds benzenoids heterocyclic compounds isothiocyanates nitrogen compounds sulfur compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Aspergillus FlavusKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Aspergillus Flavusinoculated potato samplesGC-MSno