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Showing metabocard for Methyl isothiocyanate (HMDB0034106)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:54:03 UTC
Update Date2019-01-11 19:47:52 UTC
HMDB IDHMDB0034106
Secondary Accession Numbers
  • HMDB34106
Metabolite Identification
Common NameMethyl isothiocyanate
DescriptionMethyl isothiocyanate is found in horseradish. Methyl isothiocyanate is isolated from mustard oil, present as glucoside (Methyl glucosinolate LBB66-Y).
Structure
Data?1547236071
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Methyl mustardChEBI
Methyl mustard oilChEBI
Methyl isothiocyanic acidGenerator
(methylimino)(thioxo)MethaneHMDB
(methylimino)thioxo-MethaneHMDB
Biomet 33HMDB
isothiocyanato-MethaneHMDB
IsothiocyanatomethaneHMDB
Isothiocyanatomethane, 9ciHMDB
Isothiocyanic acid, methyl esterHMDB
MencsHMDB
Methane isothiocyanateHMDB
Methyl thioisocyanateHMDB
methylimino-SulfanylidenemethaneHMDB
MICHMDB
MITHMDB
MITCHMDB
Morton ep-161EHMDB
MTCHMDB
TrapexHMDB
Trapex-40HMDB
TrapexideHMDB
TropexHMDB
VorlexHMDB
VortexHMDB
MethylisothiocyanateMeSH
Chemical FormulaC2H3NS
Average Molecular Weight73.117
Monoisotopic Molecular Weight72.998619791
IUPAC Nameisothiocyanatomethane
Traditional Namemethyl isothiocyanate
CAS Registry Number556-61-6
SMILES
CN=C=S
InChI Identifier
InChI=1S/C2H3NS/c1-3-2-4/h1H3
InChI KeyLGDSHSYDSCRFAB-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
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Environmental role:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point36 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility7.6 mg/mL at 20 °CNot Available
LogP0.94Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.21 g/LALOGPS
logP1.07ALOGPS
logP1.07ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.33 m³·mol⁻¹ChemAxon
Polarizability7.2 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-b429ebb7bc29e9080486View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-b429ebb7bc29e9080486View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9000000000-2527f314295b7bfab79fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-41251e04c7de47748864View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-dd8d28c4ea09d9a33216View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-3618f39f822ca6449601View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-29d8e0d1e68982da1e8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-9e71c2e3c8188c76c9f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-5cec5e480b6d50aaaa27View in MoNA
MSMass Spectrum (Electron Ionization)splash10-00di-9000000000-ac93c1d6593ab3603d13View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012372
KNApSAcK IDNot Available
Chemspider ID10694
KEGG Compound IDC18587
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethyl_isothiocyanate
METLIN IDNot Available
PubChem Compound11167
PDB IDNot Available
ChEBI ID78337
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .