Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2S7C3GA0Z5
EPA CompTox DTXSID50196023

Structure

InChI Key WXYAXKKXIGHXDS-UHFFFAOYSA-N
Smiles CCCCCCN=C=S
InChI
InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13N1S1
Molecular Weight 143.08
AlogP 2.67
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 12.36
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 4404-45-9
NORMAN SUSDAT
FDA SRS 2S7C3GA0Z5
PubChem 78120
ChemSpider 70497.0