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Showing Compound 2-Methylbenzenethiol (FDB000804)

Record Information
Version1.0
Creation date2010-04-08 22:04:43 UTC
Update date2015-07-20 21:34:37 UTC
Primary IDFDB000804
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylbenzenethiol
Description2-Methylbenzenethiol belongs to the class of organic compounds known as thiophenols. Thiophenols are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom. 2-Methylbenzenethiol is an egg, garlic, and meaty tasting compound. Based on a literature review very few articles have been published on 2-Methylbenzenethiol.
CAS Number137-06-4
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
2-mercapto-TolueneHMDB
2-Methyl-benzenethiolHMDB
2-MethylphenylthiolHMDB
2-MethylthiophenolHMDB
2-ThiocresolHMDB
2-ToluenethiolHMDB
FEMA 3240HMDB
O-MercaptotolueneHMDB
O-MethylbenzenethiolHMDB
O-MethylthiophenolHMDB
O-ThiocresolHMDB
O-ToluenethiolHMDB
O-Toluenethiol, 8ciHMDB
O-Tolyl mercaptanHMDB
O-TolylmercaptanHMDB
O-TolylthiolHMDB
Toluene-2-thiolHMDB
2-Mercapto-tolueneHMDB
Benzenethiol, 2-methyl-biospider
o-Mercaptotoluenedb_source
O-methylbenzenethiolbiospider
o-Methylthiophenoldb_source
o-Thiocresoldb_source
O-toluenethiolbiospider
o-Toluenethiol, 8CIdb_source
O-tolyl mercaptanbiospider
Toluene, 2-mercapto-biospider
Toluenethiol, o-biospider
Tolylmercaptan, o-biospider
Tolylthiol, o-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.35 g/LALOGPS
logP2.74ALOGPS
logP2.58ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)6.78ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.11 m³·mol⁻¹ChemAxon
Polarizability13.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H8S
IUPAC name2-methylbenzene-1-thiol
InChI IdentifierInChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
InChI KeyLXUNZSDDXMPKLP-UHFFFAOYSA-N
Isomeric SMILESCC1=C(S)C=CC=C1
Average Molecular Weight124.203
Monoisotopic Molecular Weight124.034670946
Classification
Description Belongs to the class of organic compounds known as thiophenols. Thiophenols are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
KingdomOrganic compounds
Super ClassBenzenoids
ClassThiophenols
Sub ClassNot Available
Direct ParentThiophenols
Alternative Parents
Substituents
  • Thiophenol
  • Toluene
  • Monocyclic benzene moiety
  • Arylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 67.69%; H 6.49%; S 25.82%DFC
Melting PointMp 15°DFC
Boiling PointBp50 106°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa 6.64 (26°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.04DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Methylbenzenethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9500000000-42c0db92043b36dd0db8Spectrum
Predicted GC-MS2-Methylbenzenethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Methylbenzenethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-3b29c55bbea0764beabf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3900000000-18ba2e638a0aa2cc44352016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-9000000000-0fc8c7434c9a46b11bce2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-842787de65332c2ddc0e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-9bf6eabb2679c9af8e182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-5900000000-f1075b664c056046386b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-56c97b9074caec5428fb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2900000000-4007f01cdfce543768632021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05ai-9100000000-18340849fc059f961c9a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-9500000000-15dc0d9a813ca8907d912021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-f2efaf30c8d5b3e0f7052021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-34490584eadb7b301d242021-09-22View Spectrum
NMRNot Available
ChemSpider ID21105999
ChEMBL IDCHEMBL3182595
KEGG Compound IDNot Available
Pubchem Compound ID8712
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29634
CRC / DFC (Dictionary of Food Compounds) IDBHV64-C:BHV64-C
EAFUS ID3686
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1020261
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDS
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
egg
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rubber
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference