You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:33 UTC
Update Date2019-07-23 06:09:10 UTC
HMDB IDHMDB0031634
Secondary Accession Numbers
  • HMDB31634
Metabolite Identification
Common Name2-Propanethiol
Description2-Propanethiol is found in potato. 2-Propanethiol is a food additive listed on the EAFUS food Additive Database (Jan. 2001
Structure
Data?1563862150
Synonyms
ValueSource
1-MethylethanethiolChEBI
2-MercaptopropaneChEBI
2-PropylmercaptanChEBI
IsopropanethiolChEBI
Isopropyl mercaptanChEBI
IsopropylmercaptanChEBI
IsopropylthiolChEBI
2-PropylthiolHMDB
iso-C3H7SHHMDB
Propane-2-thiolHMDB
Propanethiol-(2)HMDB
Chemical FormulaC3H8S
Average Molecular Weight76.161
Monoisotopic Molecular Weight76.034670946
IUPAC Namepropane-2-thiol
Traditional Name2-propanethiol
CAS Registry Number75-33-2
SMILES
CC(C)S
InChI Identifier
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
InChI KeyKJRCEJOSASVSRA-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-130.7 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.54 g/LALOGPS
logP1.69ALOGPS
logP1.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)10.12ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.51 m³·mol⁻¹ChemAxon
Polarizability9.08 ųChemAxon
Number of Rings0ChemAxon
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, Positivesplash10-0006-9000000000-4138219f3bc5bdc27d15JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-594b3178c8ca1bb1e1a3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-359ea8d4cf9aefc9f1ebJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-341dbf2ebb39b22c8fc0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-a617e52a6e1a641de662JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-05c577ead761c7faf59cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-9000000000-f9db64ff4a2b4ebc7536JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-002f-9000000000-3b7220df0a10878b4b25JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB008281
KNApSAcK IDC00001268
Chemspider ID6124
KEGG Compound IDC08391
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6364
PDB IDNot Available
ChEBI ID8474
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.. .