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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:42 UTC
Update Date2019-07-23 06:09:13 UTC
HMDB IDHMDB0031660
Secondary Accession Numbers
  • HMDB31660
Metabolite Identification
Common NameDibutyl sulfide
DescriptionDibutyl sulfide, also known as 1,1'-thiodibutane or 5-thianonane, 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. Dibutyl sulfide is possibly neutral. Dibutyl sulfide is a geranium, grassy, and green tasting compound. Outside of the human body, Dibutyl sulfide has been detected, but not quantified in, a few different foods, such as brassicas, cabbages, and mushrooms. This could make dibutyl sulfide a potential biomarker for the consumption of these foods.
Structure
Data?1563862153
Synonyms
ValueSource
Dibutyl sulphideGenerator
1,1'-Thiobis(butane)HMDB
1,1'-Thiobis-butaneHMDB
1,1'-ThiobisbutaneHMDB
1,1'-Thiobisbutane, 9ciHMDB
1,1'-ThiodibutaneHMDB
1-(Butylsulfanyl)butaneHMDB
1-Butylsulfanyl-butaneHMDB
5-ThianonaneHMDB
Butyl monosulfideHMDB
Butyl sulfideHMDB
ButylthiobutaneHMDB
Di-N-butyl sulfideHMDB
Di-N-butylsulfideHMDB
Dibutyl thioetherHMDB
FEMA 2215HMDB
Hydranal(R)-coulomat CGHMDB
N-Butyl sulfideHMDB
N-Butyl-sulfideHMDB
N-Dibutyl sulfideHMDB
Thianonane-5HMDB
Thiononane-5HMDB
1-(Butylsulphanyl)butaneGenerator
Dibutyl sulfideMeSH
Chemical FormulaC8H18S
Average Molecular Weight146.294
Monoisotopic Molecular Weight146.112921266
IUPAC Name1-(butylsulfanyl)butane
Traditional Namedi-n-butyl sulfide
CAS Registry Number544-40-1
SMILES
CCCCSCCCC
InChI Identifier
InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
InChI KeyHTIRHQRTDBPHNZ-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

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-80 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP4.25ALOGPS
logP3.66ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.74 m³·mol⁻¹ChemAxon
Polarizability19.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0bvi-9000000000-85df5bd2cd49cd3fbdd7Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0bvi-9000000000-85df5bd2cd49cd3fbdd7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9200000000-4ac5b8efb0dff3e6596cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3900000000-2c8f6b13081b48486190Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4s-9200000000-992d3bbcb3807fae9d8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-bf8f0c73bc0f8f913b08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3900000000-f55ea7534f55c13ec431Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-9700000000-667e75592754fbefb1caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0543-9000000000-41fcdd8cf3f288f4ab04Spectrum
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 IDFDB008320
KNApSAcK IDNot Available
Chemspider ID10536
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11002
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.. .