Record Information
Version1.0
Creation date2010-04-08 22:08:00 UTC
Update date2015-07-20 22:20:28 UTC
Primary IDFDB008277
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,3-Propanedithiol
DescriptionFlavouring ingredient 1,3-Propanedithiol is the chemical compound with the formula HSCH2CH2CH2SH. This dithiol is a useful reagent in organic synthesis. This liquid, which is readily available commercially, has an intense stench.
CAS Number109-80-8
Structure
Thumb
Synonyms
SynonymSource
1,3-DimercaptopropaneChEBI
1,3-PropanedimercaptanChEBI
DithiotrimethyleneglycolChEBI
Trimethylene dimercaptanChEBI
TrimethylenedithioglycolChEBI
TrimethylenedithiolChEBI
FEMA 3588HMDB
Propane-1,3-dithiolHMDB
1,3-PROPANEDITHIOLChEBI
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H8S2
IUPAC namepropane-1,3-dithiol
InChI IdentifierInChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
InChI KeyZJLMKPKYJBQJNH-UHFFFAOYSA-N
Isomeric SMILESSCCCS
Average Molecular Weight108.226
Monoisotopic Molecular Weight108.006741636
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
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 33.29%; H 7.45%; S 59.26%DFC
Melting Point-79 oC
Boiling PointBp60 94°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 1.08DFC
Refractive Indexn20D 1.5405DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abd-9200000000-6a18983666e306b5d1d7View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abd-9200000000-6a18983666e306b5d1d7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6s-9200000000-e52211d6803d9ec24552View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2900000000-76d96c8e56e4f4106a94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5900000000-c48a799d17d2b0f678e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-41d10c1fc8548da55ff1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-3900000000-dc78cdd6283d5274b47bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3900000000-a925516e41dac7002af6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-2107d7824cbfcb7dbebbView in MoNA
ChemSpider ID13848090
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8013
Pubchem Substance IDNot Available
ChEBI ID44864
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31632
CRC / DFC (Dictionary of Food Compounds) IDDFN99-K:DFN99-K
EAFUS ID3169
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDPDT
Flavornet IDNot Available
GoodScent IDrw1036951
SuperScent IDNot Available
Wikipedia ID1,3-Propanedithiol
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference