Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1067833

Structure

InChI Key OSDPOVMRUCMJBN-UHFFFAOYSA-N
Smiles Cn1cccc/c/1=C1/SC(=S)N(CC=C)C1=O
InChI
InChI=1S/C12H12N2OS2/c1-3-7-14-11(15)10(17-12(14)16)9-6-4-5-8-13(9)2/h3-6,8H,1,7H2,2H3/b10-9-

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12N2O1S2
Molecular Weight 264.04
AlogP 2.26
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 23.55
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 34330-15-9
NORMAN SUSDAT
PubChem 118645
ChemSpider 106024.0