Record Information
Version1.0
Creation date2010-04-08 22:08:56 UTC
Update date2018-05-28 23:26:44 UTC
Primary IDFDB010072
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(+/-)-1-Phenylethylmercaptan
Description(+/-)-1-Phenylethylmercaptan, also known as 1-phenylethanethiol or alpha-methyl-benzenemethanethiol, 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 (+/-)-1-Phenylethylmercaptan is an extremely weak basic (essentially neutral) compound (based on its pKa) (+/-)-1-Phenylethylmercaptan is a floral, meaty, and sulfurous tasting compound.
CAS Number6263-65-6
Structure
Thumb
Synonyms
SynonymSource
1-PhenylethanethiolHMDB
alpha-Methyl-(S)-benzenemethanethiolHMDB
alpha-Methyl-benzenemethanethiolHMDB
1-phenylethanethiolbiospider
Benzenemethanethiol, α-methyl-biospider
Benzenemethanethiol, alpha-methyl-biospider
Benzenemethanethiol, alpha-methyl-, (s)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP3.08ALOGPS
logP2.77ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)9.83ChemAxon
pKa (Strongest Basic)-9.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.37 m³·mol⁻¹ChemAxon
Polarizability15.75 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H10S
IUPAC name1-phenylethane-1-thiol
InChI IdentifierInChI=1S/C8H10S/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
InChI KeyQZZBJCFNHPYNKO-UHFFFAOYSA-N
Isomeric SMILESCC(S)C1=CC=CC=C1
Average Molecular Weight138.23
Monoisotopic Molecular Weight138.05032101
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
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pdr-7900000000-e0faa31821c8d10f11c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-a682f500a6ff5ec5a1b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-67fb2bfe2b2f98b11ff7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9800000000-eb06eb0136283716b338View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-0900000000-3f961a27b08cde5eb451View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-0900000000-92c1bbe8f10e1b58adefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ai-9600000000-7a4648a3c6d3d25a3affView in MoNA
ChemSpider ID125136
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID141850
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32467
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3005
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1581841
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
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  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