Record Information
Version1.0
Creation date2010-04-08 22:04:43 UTC
Update date2015-07-20 21:34:36 UTC
Primary IDFDB000803
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhenylmethanethiol
DescriptionFlavouring agent
CAS Number100-53-8
Structure
Thumb
Synonyms
SynonymSource
(Mercaptomethyl)benzeneChEBI
alpha-MercaptotolueneChEBI
alpha-ToluenethiolChEBI
alpha-ToluolthiolChEBI
BenzenemethanethiolChEBI
Benzyl hydrosulfideChEBI
Benzyl mercaptanChEBI
BenzylthiolChEBI
PhenylmethanethiolChEBI
Phenylmethyl mercaptanChEBI
Thiobenzyl alcoholChEBI
Toluene-alpha-thiolChEBI
a-MercaptotolueneGenerator
Α-mercaptotolueneGenerator
a-ToluenethiolGenerator
Α-toluenethiolGenerator
a-ToluolthiolGenerator
Α-toluolthiolGenerator
Benzyl hydrosulphideGenerator
Toluene-a-thiolGenerator
Toluene-α-thiolGenerator
(Mercaptomethyl)polystyreneHMDB
(Thiomethyl)benzeneHMDB
a-Toluenethiol, 8ciHMDB
alpha -MercaptotolueneHMDB
alpha -ToluenethiolHMDB
alpha -ToluolthiolHMDB
alpha -Tolyl mercaptanHMDB
alpha-Mercapto-tolueneHMDB
alpha-Tolyl mercaptanHMDB
Benzenemethanethiol, 9ciHMDB
BenzylhydrosulfideHMDB
Dodeoyl benzyl mercaptanHMDB
FEMA 2147HMDB
Mercaptomethyl, polymer-boundHMDB
Phenyl-methanethiolHMDB
Thiol, polymer-boundHMDB
Benzyl thiolHMDB
(mercaptomethyl)polystyrenebiospider
α-mercaptotoluenebiospider
α-toluenethiolbiospider
α-toluolthiolbiospider
α-tolyl mercaptanbiospider
a-Toluenethiol, 8CIdb_source
Alpha-mercaptotoluenebiospider
Alpha-toluenethiolbiospider
Alpha-toluolthiolbiospider
Alpha-tolyl mercaptanbiospider
Benzenemethanethiol, 9CIdb_source
Methanethiol, phenyl-biospider
Toluene, alpha-mercapto-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.35 g/LALOGPS
logP2.33ALOGPS
logP2.46ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)9.93ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.9 m³·mol⁻¹ChemAxon
Polarizability13.79 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H8S
IUPAC namephenylmethanethiol
InChI IdentifierInChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChI KeyUENWRTRMUIOCKN-UHFFFAOYSA-N
Isomeric SMILESSCC1=CC=CC=C1
Average Molecular Weight124.203
Monoisotopic Molecular Weight124.034670946
Classification
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 67.69%; H 6.49%; S 25.82%DFC
Melting Point-30 oC
Boiling PointBp 194-195°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa1 9.43 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 1.06DFC
Refractive Indexn20D 1.5748DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-b022260ca59a5bfe044eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-b022260ca59a5bfe044eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-f3c0ab92f2cebca14f24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4900000000-788383f89b350e4638b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-9700000000-c9f80d63c016e421d3f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-398e7c5956a713ca1940View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0079-9600000000-6143e7db76514c4195a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-7900000000-4a22e0720f1335eae484View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-9000000000-3b683c73deb60e585565View in MoNA
ChemSpider ID13851383
ChEMBL IDCHEMBL1224557
KEGG Compound IDNot Available
Pubchem Compound ID7509
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29633
CRC / DFC (Dictionary of Food Compounds) IDBHV62-A:BHV62-A
EAFUS ID327
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1017561
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
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
sharp
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alliaceous
  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.
sulfurous
  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.
horseradish
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mint
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee
  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