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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 04:23:19 UTC
Update Date2025-03-21 23:15:49 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00682302
Frequency2.3
Structure
Chemical FormulaC4H3NO2S
Molecular Mass128.9884
SMILESO=C(O)C=CN=C=S
InChI KeyZSQMEECPZKKCGF-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganosulfur compounds
Classisothiocyanates
Subclass isothiocyanates
Direct Parent isothiocyanates
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • carbonyl compounds
  • carboxylic acids
  • hydrocarbon derivatives
  • monocarboxylic acids and derivatives
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • aliphatic acyclic compound
  • isothiocyanate
  • carbonyl group
  • carboxylic acid
  • organic 1,3-dipolar compound
  • carboxylic acid derivative
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • monocarboxylic acid or derivatives
  • organic oxygen compound
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • organooxygen compound