Hmdb loader

Showing information for DMID00002341

Record Information
HMDB Statusquantified
Creation Date2024-02-20 23:34:23 UTC
Update Date2025-03-21 17:56:35 UTC
HMDB IDHMDB0006095
Metabolite Identification
DeepMet IDDMID00002341
Name3-Methylsulfinylpropyl isothiocyanate
Frequency2607.0
Structure
Chemical FormulaC5H9NOS2
Molecular Mass163.0126
SMILESCS(=O)CCCN=C=S
InChI KeyLELAOEBVZLPXAZ-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