BUTYL SULFIDE (CHEM004925)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:56:21 UTC
Update Date2016-11-09 01:09:26 UTC
Accession NumberCHEM004925
Identification
Common NameBUTYL SULFIDE
ClassSmall Molecule
DescriptionDibutyl sulfide is found in animal foods. Dibutyl sulfide is present in raw cabbage, boiled and cooked beef, and some varieties of mushroom. Dibutyl sulfide is a flavouring ingredien
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
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 Mass146.294 g/mol
Monoisotopic Mass146.113 g/mol
CAS Registry Number544-40-1
IUPAC Name1-(butylsulfanyl)butane
Traditional Namedi-n-butyl sulfide
SMILESCCCCSCCCC
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
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 GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-113a422f69c8fa709f6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-c9d6ef78b537068250abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-76139c6d1b08ef1aff99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4900000000-7220d15d3f4b41d6204cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-9000000000-85639f5ad6a219b5c03aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06r6-9000000000-c128b229b108306252e3Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031660
FooDB IDFDB008320
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10536
ChEBI IDNot Available
PubChem Compound ID11002
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.