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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:42 UTC
Update Date2023-02-21 17:21:09 UTC
HMDB IDHMDB0031660
Secondary Accession Numbers
  • HMDB31660
Metabolite Identification
Common NameDibutyl sulfide
DescriptionDibutyl sulfide 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 a geranium, grassy, and green tasting compound. Dibutyl sulfide has been detected, but not quantified in, several different foods, such as brassicas, cabbages (Brassica oleracea var. capitata), common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make dibutyl sulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Dibutyl sulfide.
Structure
Data?1677000069
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-80 °CNot Available
Boiling Point182.00 to 189.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility39.35 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.034 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.98231661259
DarkChem[M-H]-128.77131661259
DeepCCS[M+H]+139.53430932474
DeepCCS[M-H]-137.3630932474
DeepCCS[M-2H]-173.07530932474
DeepCCS[M+Na]+148.07930932474
AllCCS[M+H]+135.832859911
AllCCS[M+H-H2O]+131.932859911
AllCCS[M+NH4]+139.332859911
AllCCS[M+Na]+140.432859911
AllCCS[M-H]-142.232859911
AllCCS[M+Na-2H]-145.232859911
AllCCS[M+HCOO]-148.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dibutyl sulfideCCCCSCCCC1285.9Standard polar33892256
Dibutyl sulfideCCCCSCCCC1061.1Standard non polar33892256
Dibutyl sulfideCCCCSCCCC1079.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Dibutyl sulfide EI-B (Non-derivatized)splash10-0bvi-9000000000-85df5bd2cd49cd3fbdd72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dibutyl sulfide EI-B (Non-derivatized)splash10-0bvi-9000000000-85df5bd2cd49cd3fbdd72018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dibutyl sulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9200000000-4ac5b8efb0dff3e6596c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dibutyl sulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dibutyl 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 - Dibutyl sulfide 10V, Positive-QTOFsplash10-0002-3900000000-2c8f6b13081b484861902016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl sulfide 20V, Positive-QTOFsplash10-0a4s-9200000000-992d3bbcb3807fae9d8b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl sulfide 40V, Positive-QTOFsplash10-0a4l-9000000000-bf8f0c73bc0f8f913b082016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl sulfide 10V, Negative-QTOFsplash10-0002-3900000000-f55ea7534f55c13ec4312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl sulfide 20V, Negative-QTOFsplash10-000b-9700000000-667e75592754fbefb1ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl sulfide 40V, Negative-QTOFsplash10-0543-9000000000-41fcdd8cf3f288f4ab042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl sulfide 10V, Negative-QTOFsplash10-0002-1900000000-113a422f69c8fa709f6a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl sulfide 20V, Negative-QTOFsplash10-000i-9000000000-c9d6ef78b537068250ab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl sulfide 40V, Negative-QTOFsplash10-001i-9000000000-76139c6d1b08ef1aff992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl sulfide 10V, Positive-QTOFsplash10-0udi-4900000000-7220d15d3f4b41d6204c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl sulfide 20V, Positive-QTOFsplash10-0bt9-9000000000-85639f5ad6a219b5c03a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl sulfide 40V, Positive-QTOFsplash10-06r6-9000000000-c128b229b108306252e32021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDNot Available
Good Scents IDrw1018851
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.. .