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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:15 UTC
Update Date2021-10-13 06:01:31 UTC
HMDB IDHMDB0029578
Secondary Accession Numbers
  • HMDB29578
Metabolite Identification
Common NameDiisopropyl disulfide
DescriptionDiisopropyl disulfide 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 an alliaceous, cabbage, and meaty tasting compound. Diisopropyl disulfide has been detected, but not quantified in, a few different foods, such as fruits, guavas (Psidium guajava), and herbs and spices. This could make diisopropyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Diisopropyl disulfide.
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

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-69 °CNot Available
Boiling Point175.00 to 177.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.876 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP10(3.55) g/LALOGPS
logP10(2.79) g/LChemAxon
logS10(-3) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.00431661259
DarkChem[M-H]-128.39431661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diisopropyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-6cd124fbf8acc2a539262017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diisopropyl disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl disulfide 10V, Positive-QTOFsplash10-0udi-2900000000-214565640a27439eece72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl disulfide 20V, Positive-QTOFsplash10-0a4i-4900000000-ce36e27a8ddcc08a7efc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl disulfide 40V, Positive-QTOFsplash10-002f-9000000000-3704063c4103821c03852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl disulfide 10V, Negative-QTOFsplash10-0002-0900000000-276784ccab484d02b6df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl disulfide 20V, Negative-QTOFsplash10-00ba-9300000000-322f76edd19ee647bbd82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl disulfide 40V, Negative-QTOFsplash10-052f-9800000000-df94f511cac997245a402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl disulfide 10V, Positive-QTOFsplash10-0a6r-6900000000-cc6d29ea269822d9cd512021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl disulfide 20V, Positive-QTOFsplash10-004i-9000000000-d87f005043739b3158812021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl disulfide 40V, Positive-QTOFsplash10-01tc-9000000000-400a0a04716ac65321982021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl disulfide 10V, Negative-QTOFsplash10-06r2-4900000000-b01dc5a02e470d68e7cc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl disulfide 20V, Negative-QTOFsplash10-05fr-9000000000-ff694d4b5b9024b9c2b72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl disulfide 40V, Negative-QTOFsplash10-0229-9000000000-57bde61955f43fa9cde32021-09-24Wishart LabView Spectrum
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 IDC00054010
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 IDNot Available
Good Scents IDrw1097251
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.. .