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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:41 UTC
Update Date2019-07-23 06:04:31 UTC
HMDB IDHMDB0029634
Secondary Accession Numbers
  • HMDB29634
Metabolite Identification
Common Name2-Methylbenzenethiol
Description2-Methylbenzenethiol is a flavouring ingredien
Structure
Data?1563861871
Synonyms
ValueSource
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
Chemical FormulaC7H8S
Average Molecular Weight124.203
Monoisotopic Molecular Weight124.034670946
IUPAC Name2-methylbenzene-1-thiol
Traditional Name2-methylbenzenethiol
CAS Registry Number137-06-4
SMILES
CC1=C(S)C=CC=C1
InChI Identifier
InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
InChI KeyLXUNZSDDXMPKLP-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as thiophenols. These 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
ClassBenzene and substituted derivatives
Sub ClassThiophenols
Direct ParentThiophenols
Alternative Parents
Substituents
  • Thiophenol
  • Toluene
  • Arylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point15 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9500000000-42c0db92043b36dd0db8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-3b29c55bbea0764beabfJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3900000000-18ba2e638a0aa2cc4435JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-9000000000-0fc8c7434c9a46b11bceJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-842787de65332c2ddc0eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-9bf6eabb2679c9af8e18JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-5900000000-f1075b664c056046386bJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000804
KNApSAcK IDNot Available
Chemspider ID21105999
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8712
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .