Record Information
Version1.0
Creation date2010-04-08 22:08:00 UTC
Update date2020-02-24 19:10:52 UTC
Primary IDFDB008281
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Propanethiol
Description2-Propanethiol, also known as 2-mercaptopropane or 2-propylmercaptan, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 2-Propanethiol is a very weakly acidic compound (based on its pKa). 2-Propanethiol is a strong, gassy, and meaty tasting compound. 2-Propanethiol has been detected, but not quantified in, garden onions and potato. This could make 2-propanethiol a potential biomarker for the consumption of these foods.
CAS Number75-33-2
Structure
Thumb
Synonyms
SynonymSource
1-MethylethanethiolChEBI
2-MercaptopropaneChEBI
2-PropylmercaptanChEBI
IsopropanethiolChEBI
Isopropyl mercaptanChEBI
IsopropylmercaptanChEBI
IsopropylthiolChEBI
2-PropylthiolHMDB
Iso-C3H7SHHMDB
Propane-2-thiolHMDB
Propanethiol-(2)HMDB
2-PropanethiolChEBI
iso-C3H7SHbiospider
Predicted Properties
PropertyValueSource
Water Solubility4.54 g/LALOGPS
logP1.69ALOGPS
logP1.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)10.12ChemAxon
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H8S
IUPAC namepropane-2-thiol
InChI IdentifierInChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
InChI KeyKJRCEJOSASVSRA-UHFFFAOYSA-N
Isomeric SMILESCC(C)S
Average Molecular Weight76.161
Monoisotopic Molecular Weight76.034670946
Classification
Description 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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 47.31%; H 10.59%; S 42.10%DFC
Melting PointMp -130.7°DFC
Boiling PointBp 58°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa 10.86 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.4255DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-4138219f3bc5bdc27d15JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-594b3178c8ca1bb1e1a3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-359ea8d4cf9aefc9f1ebJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-341dbf2ebb39b22c8fc0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-a617e52a6e1a641de662JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-05c577ead761c7faf59cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-9000000000-f9db64ff4a2b4ebc7536JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-002f-9000000000-3b7220df0a10878b4b25JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID6124
ChEMBL IDCHEMBL1897156
KEGG Compound IDC08391
Pubchem Compound ID6364
Pubchem Substance IDNot Available
ChEBI ID8474
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31634
CRC / DFC (Dictionary of Food Compounds) IDDFP07-R:DFP07-R
EAFUS ID3170
Dr. Duke IDPROPANE-2-THIOL
BIGG IDNot Available
KNApSAcK IDC00001268
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1049571
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
strong
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ripe
  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.
gassy
  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.
sulfurous
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.