Record Information
Version1.0
Creation date2010-04-08 22:10:14 UTC
Update date2019-11-27 17:22:19 UTC
Primary IDFDB012550
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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. 1-Propanethiol has been detected, but not quantified in, several different foods, such as common beans, alcoholic beverages, green beans, cabbages, and garden onions. This could make 1-propanethiol a potential biomarker for the consumption of these foods.
CAS Number107-03-9
Structure
Thumb
Synonyms
SynonymSource
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
1-propylmercaptanbiospider
n-C3H7SHbiospider
N-propyl mercaptanbiospider
N-propylmercaptanbiospider
N-propylthiolbiospider
N-thiopropyl alcoholbiospider
Propanethiols [UN2402] [Flammable liquid]biospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H8S
IUPAC namepropane-1-thiol
InChI IdentifierInChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
InChI KeySUVIGLJNEAMWEG-UHFFFAOYSA-N
Isomeric SMILESCCCS
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:

Role

Biological role:

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 -113.3°DFC
Boiling PointBp 67°DFC
Experimental Water Solubility1.9 mg/mL at 25 oCBEILSTEIN
Experimental logP1.81HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 0.84DFC
Refractive Indexn25D 1.4351DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002g-9000000000-abd8f7bc9c83c0f98d25View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002g-9000000000-abd8f7bc9c83c0f98d25View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-4e0f75cba2de8c5f8622View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-4736b068483111191be0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-9000000000-034c2abf3c1f07b10537View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-21c1dd3b958e10c754afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-f31173ef4b69a6eaabbeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-9dfcfd581d373e8eacddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-6331ab3c3c8971ea6aebView in MoNA
MSMass Spectrum (Electron Ionization)splash10-002g-9000000000-63d0f4ffce6a504189f2View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID7560
ChEMBL IDCHEMBL1236818
KEGG Compound IDC08390
Pubchem Compound ID7848
Pubchem Substance IDNot Available
ChEBI ID8473
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34238
CRC / DFC (Dictionary of Food Compounds) IDHHW68-Z:HHW68-Z
EAFUS ID3227
Dr. Duke IDN-PROPYL-MERCAPTAN|PROPANE-1-THIOL
BIGG IDNot Available
KNApSAcK IDC00001267
HET IDXL3
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1021391
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 / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
cabbage
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
natural
  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.
sweet
  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.
Files
MSDSshow
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.