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Identification
YMDB IDYMDB01478
NameDiisopropyl sulfide
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionDiisopropyl sulfide, also known as 2,2'-thiobis-propane, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Based on a literature review very few articles have been published on Diisopropyl sulfide.
Structure
Thumb
Synonyms
  • 2-(Isopropylsulfanyl)propane
  • 2-(isopropylthio)propane
  • 2,2'-Thiobispropane
  • 2,4-Dimethyl-3-thiapentane
  • Diisopropyl sulphide
  • Isopropyl sulfide
  • Propane, 2, 2'-thiobis-
  • Propane, 2,2'-thiobis-
  • 2,2'-Thiobis-propane
  • 2,2'-Thiobispropane, 9ci
  • 2,2'-Thiodipropane
  • Isopropyl sulfide, 8ci
  • Isopropyl sulphide
  • 2-(Propan-2-ylsulphanyl)propane
CAS number625-80-9
WeightAverage: 118.24
Monoisotopic: 118.081621138
InChI KeyXYWDPYKBIRQXQS-UHFFFAOYSA-N
InChIInChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3
IUPAC Name2-(propan-2-ylsulfanyl)propane
Traditional IUPAC Name2,4-dimethyl-3-thiapentane
Chemical FormulaC6H14S
SMILESCC(C)SC(C)C
Chemical Taxonomy
Description belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateLiquid
Charge0
Melting point-78.1 °C
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogP2.84 [HANSCH,C ET AL. (1995)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP3.01ALOGPS
logP2.36ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.42 m³·mol⁻¹ChemAxon
Polarizability14.89 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic Properties
Flavour/OdourSource
GarlicFDB000735
SulfuryFDB000735
VegetableFDB000735
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01ox-9100000000-42ef19203255107e712cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01ox-9100000000-42ef19203255107e712cJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-c7fb9f5d47c4c3dea20cJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2900000000-93e6c963fc30022fb146JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2900000000-9cabfb654109c12a2a9aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-1cbb885ff7a2f6f94a2fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2900000000-6cae09bf33baca65c0cbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-8900000000-05a2875846c221a0aedeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-db8ea5717d36d9bf09f7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2900000000-0346c9ab14c9aa4ef017JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9300000000-99057670fb0f59852720JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06vi-9000000000-15c3112e42424d5e9813JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2900000000-4f027d081c809fc56705JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-8f8287bbd49c4be555dcJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00b9-9000000000-20b5eb569e3d041256fcJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:
  • Yannai S. Dictionary of food compounds with CD-ROM: additives, flavors, and ingredients. Chapman & Hall/CRC; 2004.
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB0029579
Pubchem Compound ID12264
Kegg IDNot Available
ChemSpider ID11761
FOODB IDFDB000735
Wikipedia IDNot Available
BioCyc IDNot Available