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Record Information
HMDB Statusexpected
Creation Date2024-02-20 23:52:49 UTC
Update Date2025-03-21 18:03:36 UTC
HMDB IDHMDB0038461
Metabolite Identification
DeepMet IDDMID00045322
Name1-Isothiocyanato-6-(methylsulfinyl)hexane
Frequency74.4
Structure
Chemical FormulaC8H15NOS2
Molecular Mass205.0595
SMILESCS(=O)CCCCCCN=C=S
InChI KeyXQZVZULJKVALRI-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganosulfur compounds
Classisothiocyanates
Subclass isothiocyanates
Direct Parent isothiocyanates
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • hydrocarbon derivatives
  • organic oxides
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • sulfinyl compounds
  • sulfoxides
    • Substituents
  • aliphatic acyclic compound
  • isothiocyanate
  • organic 1,3-dipolar compound
  • propargyl-type 1,3-dipolar organic compound
  • organic oxide
  • organic oxygen compound
  • sulfinyl compound
  • organonitrogen compound
  • sulfoxide
  • organopnictogen compound
  • hydrocarbon derivative
  • organic nitrogen compound