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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 05:51:31 UTC
Update Date2025-03-24 14:36:55 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00894078
Frequency1.6
Structure
Chemical FormulaC6H9NOS
Molecular Mass143.0405
SMILESCC(C)C(=O)CN=C=S
InChI KeyDFFSXEZXACROEK-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganosulfur compounds
Classisothiocyanates
Subclass isothiocyanates
Direct Parent isothiocyanates
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • hydrocarbon derivatives
  • ketones
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • aliphatic acyclic compound
  • isothiocyanate
  • carbonyl group
  • organic 1,3-dipolar compound
  • propargyl-type 1,3-dipolar organic compound
  • ketone
  • organic oxide
  • organic oxygen compound
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • organooxygen compound