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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:17:10 UTC
Update Date2025-03-21 18:34:59 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00103383
Frequency26.3
Structure
Chemical FormulaC6H13NO2S2
Molecular Mass195.0388
SMILESC[SH](=O)(O)CCCCN=C=S
InChI KeyWCUCFWUASGHRJU-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganosulfur compounds
Classisothiocyanates
Subclass isothiocyanates
Direct Parent isothiocyanates
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • alkylthiols
  • hydrocarbon derivatives
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • aliphatic acyclic compound
  • isothiocyanate
  • organic 1,3-dipolar compound
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • organic oxygen compound
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • alkylthiol