Survey with prize
Record Information
Version1.0
Creation date2010-04-08 22:04:41 UTC
Update date2020-02-24 19:10:13 UTC
Primary IDFDB000734
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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. 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.
CAS Number4253-89-8
Structure
Thumb
Synonyms
SynonymSource
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
Bis(1-methylethyl) disulfide, 9CIdb_source
Disulfide, bis(1-methylethyl) (9CI)biospider
Isopropyl disulfide (8CI)biospider
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H14S2
IUPAC name2-(propan-2-yldisulfanyl)propane
InChI IdentifierInChI=1S/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H3
InChI KeyLZAZXBXPKRULLB-UHFFFAOYSA-N
Isomeric SMILESCC(C)SSC(C)C
Average Molecular Weight150.305
Monoisotopic Molecular Weight150.053691828
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 47.95%; H 9.39%; S 42.67%DFC
Melting Point-69 oC
Boiling PointBp56 95°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-6cd124fbf8acc2a53926JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2900000000-214565640a27439eece7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4900000000-ce36e27a8ddcc08a7efcJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-3704063c4103821c0385JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-276784ccab484d02b6dfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ba-9300000000-322f76edd19ee647bbd8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9800000000-df94f511cac997245a40JSpectraViewer
ChemSpider ID70322
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID77932
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29578
CRC / DFC (Dictionary of Food Compounds) IDBGN81-K:BGN81-K
EAFUS ID941
Dr. Duke IDDIISOPROPYL-DISULFIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1097251
SuperScent ID77932
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sulfurous
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alliaceous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cabbage
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).