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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:32 UTC
Update Date2021-10-13 06:17:11 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 a meaty and sulfurous tasting compound. Based on a literature review a significant number of articles have been published on 1,3-Propanedithiol.
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

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-79 °CNot Available
Boiling Point169.00 to 173.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3880 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.730 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.82 g/LALOGPS
logP10(1.13) g/LALOGPS
logP10(1.35) g/LChemAxon
logS10(-2.1) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+119.42631661259
DarkChem[M-H]-113.36631661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,3-Propanedithiol EI-B (Non-derivatized)splash10-0abd-9200000000-6a18983666e306b5d1d72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,3-Propanedithiol EI-B (Non-derivatized)splash10-0abd-9200000000-6a18983666e306b5d1d72018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Propanedithiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6s-9200000000-e52211d6803d9ec245522017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Propanedithiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propanedithiol 10V, Positive-QTOFsplash10-0a4i-2900000000-76d96c8e56e4f4106a942016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propanedithiol 20V, Positive-QTOFsplash10-0a4i-5900000000-c48a799d17d2b0f678e82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propanedithiol 40V, Positive-QTOFsplash10-002f-9000000000-41d10c1fc8548da55ff12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propanedithiol 10V, Negative-QTOFsplash10-0a4i-3900000000-dc78cdd6283d5274b47b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propanedithiol 20V, Negative-QTOFsplash10-0a4i-3900000000-a925516e41dac7002af62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propanedithiol 40V, Negative-QTOFsplash10-001i-9000000000-2107d7824cbfcb7dbebb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propanedithiol 10V, Positive-QTOFsplash10-0a4i-3900000000-d3d0f815c6f657082b012021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propanedithiol 20V, Positive-QTOFsplash10-004i-9100000000-44b781c10730f1995f762021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propanedithiol 40V, Positive-QTOFsplash10-002g-9000000000-807f874af87e724e49c72021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propanedithiol 10V, Negative-QTOFsplash10-0a4i-0900000000-9f97ff275589e44d8d212021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propanedithiol 20V, Negative-QTOFsplash10-0zfr-0900000000-de47768116b24e6550082021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propanedithiol 40V, Negative-QTOFsplash10-053r-9500000000-a43203278cdac34643ba2021-09-25Wishart LabView Spectrum
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
MarkerDB IDNot Available
Good Scents IDrw1036951
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.. .