Record Information
Version1.0
Creation date2010-04-08 22:10:00 UTC
Update date2019-11-26 03:06:13 UTC
Primary IDFDB012110
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Propenyl propyl disulfide
Description2-Propenyl propyl disulfide, also known as 4,5-dithia-1-octene or APDS, belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. 2-Propenyl propyl disulfide is possibly neutral. 2-Propenyl propyl disulfide has been detected, but not quantified in, chives and garden onions. This could make 2-propenyl propyl disulfide a potential biomarker for the consumption of these foods.
CAS Number2179-59-1
Structure
Thumb
Synonyms
SynonymSource
2-Propenyl propyl disulphideGenerator
4,5-Dithia-1-octeneHMDB
Allyl propyl disulfideHMDB
APDSHMDB
Disulfide, 2-propenyl propylHMDB
Disulfide, allyl propylHMDB
Propyl 2-propenyl disulfideHMDB
Propyl allyl disulfideHMDB
3-(Propyldisulphanyl)prop-1-eneGenerator
cis-Propyl 2-propenyl disulphideGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.087 g/LALOGPS
logP3.05ALOGPS
logP2.91ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.53 m³·mol⁻¹ChemAxon
Polarizability17.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H12S2
IUPAC name3-(propyldisulfanyl)prop-1-ene
InChI IdentifierInChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3
InChI KeyFCSSPCOFDUKHPV-UHFFFAOYSA-N
Isomeric SMILESCCCSSCC=C
Average Molecular Weight148.289
Monoisotopic Molecular Weight148.038041764
Classification
Description Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassAllyl sulfur compounds
Sub ClassNot Available
Direct ParentAllyl sulfur compounds
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Dialkyldisulfide
  • Organic disulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 48.60%; H 8.16%; S 43.25%DFC
Melting PointNot Available
Boiling PointBp16 66-69°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-f73bd9744d0869c278d0Spectrum
Predicted GC-MScis-Propyl 2-propenyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-f73bd9744d0869c278d0Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4900000000-ed027fa8b1b632866f52Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-9300000000-24bd12f75cf851a52ce2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-46e83484c7febf248395Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-f85c1b44a3b1bc0f3fb9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-9100000000-2f2160e1c2b06178c93eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0076-9200000000-67fd5807ba9ffc9e030dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-9500000000-41d6aa06a42bca3748fbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-7739800c056e1e29c8f5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9000000000-eb7ce6621ec33c13a2a4Spectrum
NMR
TypeDescriptionView
ChemSpider ID15731
ChEMBL IDCHEMBL3187351
KEGG Compound IDNot Available
Pubchem Compound ID16591
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33912
CRC / DFC (Dictionary of Food Compounds) IDHDG54-O:HDG54-O
EAFUS ID122
Dr. Duke IDPROPYL-ALLYL-DISULFIDE|ALLYL-PROPYL-DISULFIDE|ALLYL-TRANS-1-PROPENYL-DISULFIDE|DIPROPENYL-DISULFIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1009851
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
hypoglycemic35526 A drug which lowers the blood glucose level.DUKE
insulin-sparingDUKE
occuloirritantDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
alliaceous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  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
MSDSNot Available
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).