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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, also known as N-propylthiol or propyl mercaptan, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1-Propanethiol is a very weakly acidic compound (based on its pKa). 1-Propanethiol is a sweet, cabbage, and gassy tasting compound. Outside of the human body, 1-Propanethiol has been detected, but not quantified in, several different foods, such as garden onions, fruits, cabbages, wild leeks, and onion-family vegetables. This could make 1-propanethiol a potential biomarker for the consumption of these foods. An alkanethiol that is propane substituted by a thiol group at position 1.
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
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:

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
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002g-9000000000-abd8f7bc9c83c0f98d25Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002g-9000000000-abd8f7bc9c83c0f98d25Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-4e0f75cba2de8c5f8622Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-4736b068483111191be0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-9000000000-034c2abf3c1f07b10537Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-21c1dd3b958e10c754afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-f31173ef4b69a6eaabbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-9dfcfd581d373e8eacddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-6331ab3c3c8971ea6aebSpectrum
MSMass Spectrum (Electron Ionization)splash10-002g-9000000000-63d0f4ffce6a504189f2Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>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
FooDB 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
MarkerDB ID
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.. .