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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:15 UTC
Update Date2020-02-26 21:43:58 UTC
HMDB IDHMDB0029578
Secondary Accession Numbers
  • HMDB29578
Metabolite Identification
Common NameDiisopropyl disulfide
DescriptionDiisopropyl disulfide, also known as 2,2'-dithiodipropane or fema 3827, 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. Diisopropyl disulfide is possibly neutral. Diisopropyl disulfide is an alliaceous, cabbage, and meaty tasting compound. Outside of the human body, Diisopropyl disulfide has been detected, but not quantified in, a few different foods, such as fruits, guava, and herbs and spices. This could make diisopropyl disulfide a potential biomarker for the consumption of these foods.
Structure
Data?1582753438
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 Weight150.305
Monoisotopic Molecular Weight150.053691828
IUPAC Name2-(propan-2-yldisulfanyl)propane
Traditional Nameisopropyl disulfide
CAS Registry Number4253-89-8
SMILES
CC(C)SSC(C)C
InChI Identifier
InChI=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
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-69 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot 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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-6cd124fbf8acc2a53926Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2900000000-214565640a27439eece7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4900000000-ce36e27a8ddcc08a7efcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-3704063c4103821c0385Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-276784ccab484d02b6dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ba-9300000000-322f76edd19ee647bbd8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9800000000-df94f511cac997245a40Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000734
KNApSAcK IDNot Available
Chemspider ID70322
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77932
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .