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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:02:31 UTC
Update Date2019-07-23 06:15:33 UTC
HMDB IDHMDB0034238
Secondary Accession Numbers
  • HMDB34238
Metabolite Identification
Common Name1-Propanethiol
Description1-Propanethiol is found in alcoholic beverages. 1-Propanethiol is isolated from onion (Allium cepa) and other Allium ssp. Also present in cooked chicken, beef, beer, American potato chips and durian (Durio zibethinus
Structure
Data?1563862533
Synonyms
ValueSource
1-MercaptopropaneChEBI
1-Propyl mercaptanChEBI
1-PropylmercaptanChEBI
N-Propyl mercaptanChEBI
N-PropylmercaptanChEBI
N-PropylthiolChEBI
N-Thiopropyl alcoholChEBI
PropanethiolChEBI
Propyl mercaptanChEBI
PropylthiolChEBI
Thiopropyl alcoholChEBI
1-PropanethoilHMDB
1-PropylthiolHMDB
FEMA 3521HMDB
Mercaptan C3HMDB
N-C3H7SHHMDB
Propane-1-thiolHMDB
Propanethiol, sodium saltHMDB
PropanethiolsHMDB
SSPHMDB
Chemical FormulaC3H8S
Average Molecular Weight76.161
Monoisotopic Molecular Weight76.034670946
IUPAC Namepropane-1-thiol
Traditional Namepropanethiol
CAS Registry Number107-03-9
SMILES
CCCS
InChI Identifier
InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
InChI KeySUVIGLJNEAMWEG-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:

Role

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-113.3 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.9 mg/mL at 25 °CNot Available
LogP1.81Not Available
Predicted Properties
PropertyValueSource
Water Solubility4.99 g/LALOGPS
logP1.72ALOGPS
logP1.61ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.56 m³·mol⁻¹ChemAxon
Polarizability9.26 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002g-9000000000-abd8f7bc9c83c0f98d25JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002g-9000000000-abd8f7bc9c83c0f98d25JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-4e0f75cba2de8c5f8622JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-4736b068483111191be0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-9000000000-034c2abf3c1f07b10537JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-21c1dd3b958e10c754afJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-f31173ef4b69a6eaabbeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-9dfcfd581d373e8eacddJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-6331ab3c3c8971ea6aebJSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-002g-9000000000-63d0f4ffce6a504189f2JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012550
KNApSAcK IDC00001267
Chemspider ID7560
KEGG Compound IDC08390
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropanethiol
METLIN IDNot Available
PubChem Compound7848
PDB IDXL3
ChEBI ID8473
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .