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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 IDHMDB0029579
Secondary Accession Numbers
  • HMDB29579
Metabolite Identification
Common NameDiisopropyl sulfide
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. Diisopropyl sulfide is possibly neutral. Diisopropyl sulfide is a garlic, sulfury, and vegetable tasting compound.
Structure
Data?1582753438
Synonyms
ValueSource
Diisopropyl sulphideGenerator
2,2'-Thiobis-propaneHMDB
2,2'-Thiobispropane, 9ciHMDB
2,2'-ThiodipropaneHMDB
2,4-Dimethyl-3-thiapentaneHMDB
2-(Isopropylsulfanyl)propaneHMDB
Isopropyl sulfide, 8ciHMDB
Isopropyl sulphideHMDB
2-(Propan-2-ylsulphanyl)propaneHMDB
Chemical FormulaC6H14S
Average Molecular Weight118.24
Monoisotopic Molecular Weight118.081621138
IUPAC Name2-(propan-2-ylsulfanyl)propane
Traditional Name2,4-dimethyl-3-thiapentane
CAS Registry Number625-80-9
SMILES
CC(C)SC(C)C
InChI Identifier
InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3
InChI KeyXYWDPYKBIRQXQS-UHFFFAOYSA-N
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
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-78.1 °CNot Available
Boiling Point120.00 to 122.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility382.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.84Not Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP10(3.01) g/LALOGPS
logP10(2.36) g/LChemAxon
logS10(-2.6) g/LALOGPS
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
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]+124.97531661259
DarkChem[M-H]-120.10931661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Diisopropyl sulfide EI-B (Non-derivatized)splash10-01ox-9100000000-42ef19203255107e712c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diisopropyl sulfide EI-B (Non-derivatized)splash10-01ox-9100000000-42ef19203255107e712c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diisopropyl sulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-c7fb9f5d47c4c3dea20c2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diisopropyl sulfide 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 sulfide 10V, Positive-QTOFsplash10-014i-2900000000-93e6c963fc30022fb1462015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl sulfide 20V, Positive-QTOFsplash10-014i-2900000000-9cabfb654109c12a2a9a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl sulfide 40V, Positive-QTOFsplash10-002f-9000000000-1cbb885ff7a2f6f94a2f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl sulfide 10V, Negative-QTOFsplash10-014i-2900000000-6cae09bf33baca65c0cb2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl sulfide 20V, Negative-QTOFsplash10-016r-8900000000-05a2875846c221a0aede2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl sulfide 40V, Negative-QTOFsplash10-004i-9000000000-db8ea5717d36d9bf09f72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl sulfide 10V, Positive-QTOFsplash10-014i-2900000000-0346c9ab14c9aa4ef0172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl sulfide 20V, Positive-QTOFsplash10-004i-9300000000-99057670fb0f598527202021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl sulfide 40V, Positive-QTOFsplash10-06vi-9000000000-15c3112e42424d5e98132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl sulfide 10V, Negative-QTOFsplash10-014i-2900000000-4f027d081c809fc567052021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl sulfide 20V, Negative-QTOFsplash10-004i-9000000000-8f8287bbd49c4be555dc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diisopropyl sulfide 40V, Negative-QTOFsplash10-00b9-9000000000-20b5eb569e3d041256fc2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 IDFDB000735
KNApSAcK IDNot Available
Chemspider ID11761
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12264
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1042561
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.. .