Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID201045095

Structure

InChI Key FFCIPXJXUSHWCI-UHFFFAOYSA-N
Smiles COC(=O)c1csc(C)c1S(=O)(=O)N=C=O
InChI
InChI=1S/C8H7NO5S2/c1-5-7(16(12,13)9-4-10)6(3-15-5)8(11)14-2/h3H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1O5S2
Molecular Weight 260.98
AlogP 0.87
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 89.87
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 897671-34-0
NORMAN SUSDAT
PubChem 57957831
ChemSpider 23353548.0