You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:21 UTC
Update Date2019-01-11 19:42:20 UTC
HMDB IDHMDB0031328
Secondary Accession Numbers
  • HMDB31328
Metabolite Identification
Common Name1-Isothiocyanatobutane
Description1-Isothiocyanatobutane is found in brassicas. 1-Isothiocyanatobutane is a volatile constituent of cabbage and other crucifers arising from enzymic hydrolysis of Butyl glucosinolate LBB59-Y
Structure
Data?1547235740
Synonyms
ValueSource
BITCChEBI
BuNCSChEBI
Butyl mustard oilChEBI
ButylsenfoelChEBI
Isothiocyanic acid N-butyl esterChEBI
Isothiocyanic acid, butyl esterChEBI
N-Butyl isothiocyanateChEBI
Isothiocyanate N-butyl esterGenerator
Isothiocyanate, butyl esterGenerator
N-Butyl isothiocyanic acidGenerator
1-isothiocyanato-ButaneHMDB
Butyl isothiocyanateHMDB
Butyl isothiocyanate, 8ciHMDB
Tert-butyl isothiocyanateMeSH
TBITC CPDMeSH
Chemical FormulaC5H9NS
Average Molecular Weight115.197
Monoisotopic Molecular Weight115.045569983
IUPAC Name1-isothiocyanatobutane
Traditional Namebutyl isothiocyanate
CAS Registry Number592-82-5
SMILES
CCCCN=C=S
InChI Identifier
InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
InChI KeyLIMQQADUEULBSO-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassIsothiocyanates
Sub ClassNot Available
Direct ParentIsothiocyanates
Alternative Parents
Substituents
  • Isothiocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.92Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.33 g/LALOGPS
logP2.86ALOGPS
logP2.39ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.2 m³·mol⁻¹ChemAxon
Polarizability13.38 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9000000000-560d0620f11fca8bf081JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4900000000-eb58ea6e66635e47ce26JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9200000000-fb596a2252e6005219fcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-2eea33fc6554478f434cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3900000000-ac70a67f3404af2235e4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-9500000000-aece654d61547421b82aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-02f332b3b3a55984d9a3JSpectraViewer | MoNA
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
FoodDB IDFDB003390
KNApSAcK IDNot Available
Chemspider ID11124
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11613
PDB IDNot Available
ChEBI ID50534
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.. .