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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:16:08 UTC
Update Date2025-03-21 18:34:26 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00100811
Frequency27.1
Structure
Chemical FormulaC7H11NS2
Molecular Mass173.0333
SMILESC=CCSCCCN=C=S
InChI KeyNDRGIFYQAIFPJQ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganosulfur compounds
Classisothiocyanates
Subclass isothiocyanates
Direct Parent isothiocyanates
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • allyl sulfur compounds
  • dialkylthioethers
  • hydrocarbon derivatives
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • sulfenyl compounds
    • Substituents
  • aliphatic acyclic compound
  • isothiocyanate
  • sulfenyl compound
  • dialkylthioether
  • allyl sulfur compound
  • organic 1,3-dipolar compound
  • propargyl-type 1,3-dipolar organic compound
  • thioether
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organic nitrogen compound