ALLYL SULFIDE (CHEM004669)

Record Information
Version1.0
Creation Date2016-05-19 01:53:31 UTC
Update Date2026-08-23 04:44:26 UTC
Accession NumberCHEM004669
Identification
Common NameALLYL SULFIDE
ClassSmall Molecule
Description
Di-2-propenyl sulfide is found in animal foods. Di-2-propenyl sulfide is present in Allium species, Japanese horseradish (Wasabia japonica) and black mustard (Brassica nigra) powder and cooked beef. Di-2-propenyl sulfide is formed by hydrolysis decomposition of cabbage. Di-2-propenyl sulfide is a flavouring ingredient. Neutriceutical with anti-cancer properties.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Allyl sulfideKegg
Allyl sulphideGenerator
Di-2-propenyl sulphideGenerator
3,3'-Thiobis-1-propene, 9ciHMDB
3-(Allylsulfanyl)-1-propeneHMDB
4-Thia-1,6-heptadieneHMDB
Allyl monosulfideHMDB
Dially monosulfideHMDB
Diallyl monosulfideHMDB
Diallyl sulfideHMDB
Diallyl sulphideHMDB
Diallyl thioetherHMDB
DiallylsulfideHMDB
FEMA 2042HMDB
Thioallyl etherHMDB
Garlic oilHMDB
Di-2-propenyl-sulphaneGenerator
Chemical FormulaC6H10S
Average Molecular Mass114.209 g/mol
Monoisotopic Mass114.050 g/mol
CAS Registry Number592-88-1
IUPAC Name3-(prop-2-en-1-ylsulfanyl)prop-1-ene
Traditional Nameoil garlic
SMILESC=CCSCC=C
InChI IdentifierInChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
InChI KeyUBJVUCKUDDKUJF-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
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility0.26 g/LALOGPS
logP2.12ALOGPS
logP2.48ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.32 m³·mol⁻¹ChemAxon
Polarizability13.62 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 IDHMDB0036491
FooDB IDFDB003585
Phenol Explorer IDNot Available
KNApSAcK IDC00001244
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID11128
ChEBI IDNot Available
PubChem Compound ID11617
Kegg Compound IDC08370
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.