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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:31 UTC
Update Date2023-02-21 17:21:03 UTC
HMDB IDHMDB0031631
Secondary Accession Numbers
  • HMDB31631
Metabolite Identification
Common Name1,2-Propanedithiol
Description1,2-Propanedithiol, also known as 1,2-dimercaptopropane, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review very few articles have been published on 1,2-Propanedithiol.
Structure
Data?1677000063
Synonyms
ValueSource
1,2-DimercaptopropaneMeSH
1,2-DithiolpropaneHMDB
1,2-Propanedithiol-propylene dimercaptanHMDB
1-Methyl-1,2-ethanedithiolHMDB
2,3-DimercaptopropaneHMDB
Dithiopropylene glycolHMDB
FEMA 3520HMDB
Propane-1,2-dithiolHMDB
Propylene dithioglycolHMDB
1,2-PropanedithiolMeSH
Chemical FormulaC3H8S2
Average Molecular Weight108.226
Monoisotopic Molecular Weight108.006741636
IUPAC Namepropane-1,2-dithiol
Traditional Name1,2-propanedithiol
CAS Registry Number814-67-5
SMILES
CC(S)CS
InChI Identifier
InChI=1S/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3
InChI KeyYGKHJWTVMIMEPQ-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point152.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4484 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.933 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.94 g/LALOGPS
logP1.18ALOGPS
logP1.37ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.74ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.31 m³·mol⁻¹ChemAxon
Polarizability11.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+119.62131661259
DarkChem[M-H]-113.30731661259
DeepCCS[M+H]+127.17130932474
DeepCCS[M-H]-125.24830932474
DeepCCS[M-2H]-160.74730932474
DeepCCS[M+Na]+135.12630932474
AllCCS[M+H]+124.832859911
AllCCS[M+H-H2O]+120.632859911
AllCCS[M+NH4]+128.732859911
AllCCS[M+Na]+129.932859911
AllCCS[M-H]-145.732859911
AllCCS[M+Na-2H]-151.432859911
AllCCS[M+HCOO]-157.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-PropanedithiolCC(S)CS1309.8Standard polar33892256
1,2-PropanedithiolCC(S)CS847.4Standard non polar33892256
1,2-PropanedithiolCC(S)CS859.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,2-Propanedithiol,1TMS,isomer #1CC(CS)S[Si](C)(C)C1123.7Semi standard non polar33892256
1,2-Propanedithiol,1TMS,isomer #1CC(CS)S[Si](C)(C)C1047.4Standard non polar33892256
1,2-Propanedithiol,1TMS,isomer #2CC(S)CS[Si](C)(C)C1134.0Semi standard non polar33892256
1,2-Propanedithiol,1TMS,isomer #2CC(S)CS[Si](C)(C)C1054.9Standard non polar33892256
1,2-Propanedithiol,2TMS,isomer #1CC(CS[Si](C)(C)C)S[Si](C)(C)C1288.8Semi standard non polar33892256
1,2-Propanedithiol,2TMS,isomer #1CC(CS[Si](C)(C)C)S[Si](C)(C)C1283.2Standard non polar33892256
1,2-Propanedithiol,1TBDMS,isomer #1CC(CS)S[Si](C)(C)C(C)(C)C1345.8Semi standard non polar33892256
1,2-Propanedithiol,1TBDMS,isomer #1CC(CS)S[Si](C)(C)C(C)(C)C1291.2Standard non polar33892256
1,2-Propanedithiol,1TBDMS,isomer #2CC(S)CS[Si](C)(C)C(C)(C)C1340.9Semi standard non polar33892256
1,2-Propanedithiol,1TBDMS,isomer #2CC(S)CS[Si](C)(C)C(C)(C)C1308.3Standard non polar33892256
1,2-Propanedithiol,2TBDMS,isomer #1CC(CS[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C1787.5Semi standard non polar33892256
1,2-Propanedithiol,2TBDMS,isomer #1CC(CS[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C1749.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Propanedithiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-25f5e855e5632e2686932017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-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 - 1,2-Propanedithiol 10V, Positive-QTOFsplash10-0a4i-5900000000-bbf122f5bd433aec73682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Propanedithiol 20V, Positive-QTOFsplash10-0a6r-8900000000-06748d52e6e524c6fa242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Propanedithiol 40V, Positive-QTOFsplash10-054o-9000000000-15cec229e584131abb302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Propanedithiol 10V, Negative-QTOFsplash10-0ac0-9400000000-9faecb119f7bdcc21a872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Propanedithiol 20V, Negative-QTOFsplash10-05gi-9300000000-62c219c7a5b644d701532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Propanedithiol 40V, Negative-QTOFsplash10-0089-9000000000-eda578ca0dca4b1134a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Propanedithiol 10V, Negative-QTOFsplash10-0a4i-2900000000-7ddc17c6851e02d27eeb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Propanedithiol 20V, Negative-QTOFsplash10-05fr-9800000000-0cd89ffe6091ed905f9e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Propanedithiol 40V, Negative-QTOFsplash10-0a4i-9600000000-6e89986938c67df91bd72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Propanedithiol 10V, Positive-QTOFsplash10-0a6r-8900000000-21dd2efe1f01d846e8002021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Propanedithiol 20V, Positive-QTOFsplash10-004i-9100000000-a1b3c0d2a9a827643b982021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Propanedithiol 40V, Positive-QTOFsplash10-002g-9000000000-6f47292441fe9057d7de2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB008275
KNApSAcK IDNot Available
Chemspider ID55160
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,2-Propanedithiol
METLIN IDNot Available
PubChem Compound61217
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036671
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.. .