ALLYL PROPYL DISULFIDE (CHEM004667)

Record Information
Version1.0
Creation Date2016-05-19 01:53:30 UTC
Update Date2026-08-23 06:29:09 UTC
Accession NumberCHEM004667
Identification
Common NameALLYL PROPYL DISULFIDE
ClassSmall Molecule
Description
2-Propenyl propyl disulfide is found in garden onion. 2-Propenyl propyl disulfide is a constituent of Allium species Flavourant in garlic and onions.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
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-eneHMDB
cis-Propyl 2-propenyl disulphideHMDB
Chemical FormulaC6H12S2
Average Molecular Mass148.289 g/mol
Monoisotopic Mass148.038 g/mol
CAS Registry Number2179-59-1
IUPAC Name3-(propyldisulfanyl)prop-1-ene
Traditional Nameallyl propyl disulfide
SMILESCCCSSCC=C
InChI IdentifierInChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3
InChI KeyFCSSPCOFDUKHPV-UHFFFAOYSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0033912
FooDB IDFDB003734
Phenol Explorer IDNot Available
KNApSAcK IDC00054270
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAllyl propyl disulfide
Chemspider ID15731
ChEBI IDNot Available
PubChem Compound ID16591
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.