Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20873450

Structure

InChI Key UBKTWHKJHPIXFH-UHFFFAOYSA-N
Smiles S=C1SCC(N1)CC
InChI
InChI=1/C5H9NS2/c1-2-4-3-8-5(7)6-4/h4H,2-3H2,1H3,(H,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9NS2
Molecular Weight 147.02
AlogP 1.8
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 12.36
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 1437-91-8
NORMAN SUSDAT