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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:32 UTC
Update Date2019-07-23 06:09:10 UTC
HMDB IDHMDB0031632
Secondary Accession Numbers
  • HMDB31632
Metabolite Identification
Common Name1,3-Propanedithiol
Description1,3-Propanedithiol, also known as 1,3-dimercaptopropane or trimethylenedithiol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1,3-Propanedithiol is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,3-Propanedithiol is a meaty and sulfurous tasting compound. Outside of the human body,. This liquid, which is readily available commercially, has an intense stench.
Structure
Data?1563862150
Synonyms
ValueSource
1,3-DimercaptopropaneChEBI
1,3-PropanedimercaptanChEBI
DithiotrimethyleneglycolChEBI
Trimethylene dimercaptanChEBI
TrimethylenedithioglycolChEBI
TrimethylenedithiolChEBI
FEMA 3588HMDB
Propane-1,3-dithiolHMDB
1,3-PROPANEDITHIOLChEBI
Chemical FormulaC3H8S2
Average Molecular Weight108.226
Monoisotopic Molecular Weight108.006741636
IUPAC Namepropane-1,3-dithiol
Traditional Name1,3-propanedithiol
CAS Registry Number109-80-8
SMILES
SCCCS
InChI Identifier
InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
InChI KeyZJLMKPKYJBQJNH-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

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-79 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.82 g/LALOGPS
logP1.13ALOGPS
logP1.35ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.89ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.48 m³·mol⁻¹ChemAxon
Polarizability12.3 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)splash10-0abd-9200000000-6a18983666e306b5d1d7Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abd-9200000000-6a18983666e306b5d1d7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6s-9200000000-e52211d6803d9ec24552Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2900000000-76d96c8e56e4f4106a94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5900000000-c48a799d17d2b0f678e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-41d10c1fc8548da55ff1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-3900000000-dc78cdd6283d5274b47bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3900000000-a925516e41dac7002af6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-2107d7824cbfcb7dbebbSpectrum
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
FooDB IDFDB008277
KNApSAcK IDNot Available
Chemspider ID13848090
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,3-Propanedithiol
METLIN IDNot Available
PubChem Compound8013
PDB IDPDT
ChEBI ID44864
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.. .