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Record Information
HMDB Statusexpected
Creation Date2024-02-20 23:37:42 UTC
Update Date2025-03-21 17:57:47 UTC
HMDB IDHMDB0059892
Metabolite Identification
DeepMet IDDMID00010127
NameIsothiocyanatocyclohexane
Frequency469.3
Structure
Chemical FormulaC7H11NS
Molecular Mass141.0612
SMILESS=C=NC1CCCCC1
InChI KeyMZSJGCPBOVTKHR-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganosulfur compounds
Classisothiocyanates
Subclass isothiocyanates
Direct Parent isothiocyanates
Geometric Descriptor aliphatic homomonocyclic compounds
Alternative Parents
  • hydrocarbon derivatives
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • isothiocyanate
  • organonitrogen compound
  • aliphatic homomonocyclic compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organic 1,3-dipolar compound
  • organic nitrogen compound
  • propargyl-type 1,3-dipolar organic compound