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Record Information
HMDB Statusexpected
Creation Date2024-02-20 23:37:35 UTC
Update Date2025-03-21 17:57:44 UTC
HMDB IDHMDB0031328
Metabolite Identification
DeepMet IDDMID00009841
Name1-Isothiocyanatobutane
Frequency484.6
Structure
Chemical FormulaC5H9NS
Molecular Mass115.0456
SMILESCCCCN=C=S
InChI KeyLIMQQADUEULBSO-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganosulfur compounds
Classisothiocyanates
Subclass isothiocyanates
Direct Parent isothiocyanates
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • hydrocarbon derivatives
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • aliphatic acyclic compound
  • isothiocyanate
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organic 1,3-dipolar compound
  • organic nitrogen compound
  • propargyl-type 1,3-dipolar organic compound