DIISOPROPYL DISULFIDE (CHEM005374)

Record Information
Version1.0
Creation Date2016-05-19 02:01:23 UTC
Update Date2026-08-23 07:34:43 UTC
Accession NumberCHEM005374
Identification
Common NameDIISOPROPYL DISULFIDE
ClassSmall Molecule
Description
Diisopropyl disulfide is found in fruits. Diisopropyl disulfide is a flavour ingredient. Diisopropyl disulfide is a constituent of fruit and seeds of Nigella sativa (black cumin). Poss. isolated from Brassica oleracea var. capitata, durian Durio zibethinus, guava and fried food
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Diisopropyl disulphideGenerator
2,2'-DithiodipropaneHMDB
2,5-Dimethyl-3,4-dithiahexaneHMDB
2-(Isopropyldisulfanyl)propaneHMDB
Bis(1-methylethyl) disulfide, 9ciHMDB
Disulfide, bis(1-methylethyl) (9ci)HMDB
FEMA 3827HMDB
Isopropyl disulfide (8ci)HMDB
2-(Propan-2-yldisulphanyl)propaneGenerator
Chemical FormulaC6H14S2
Average Molecular Mass150.305 g/mol
Monoisotopic Mass150.054 g/mol
CAS Registry Number4253-89-8
IUPAC Name2-(propan-2-yldisulfanyl)propane
Traditional Nameisopropyl disulfide
SMILESCC(C)SSC(C)C
InChI IdentifierInChI=1S/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H3
InChI KeyLZAZXBXPKRULLB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • 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 Solubility0.14 g/LALOGPS
logP3.55ALOGPS
logP2.79ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.37 m³·mol⁻¹ChemAxon
Polarizability17.63 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 IDHMDB0029578
FooDB IDFDB000734
Phenol Explorer IDNot Available
KNApSAcK IDC00054010
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID70322
ChEBI IDNot Available
PubChem Compound ID77932
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.