Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G1Q3G6DQPO
EPA CompTox DTXSID90198041

Structure

InChI Key WRFHVMFZOJHYGN-UHFFFAOYSA-N
Smiles C=CCCCCN=C=S
InChI
InChI=1S/C7H11NS/c1-2-3-4-5-6-8-7-9/h2H,1,3-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11N1S1
Molecular Weight 141.06
AlogP 2.45
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 49776-81-0
NORMAN SUSDAT
FDA SRS G1Q3G6DQPO