Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XTH0OV5X5X
EPA CompTox DTXSID10201809

Structure

InChI Key RKLQLYBJAZBSEU-UHFFFAOYSA-N
Smiles NS(=O)(=O)c1ccc(Cl)s1
InChI
InChI=1S/C4H4ClNO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H,(H2,6,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H4Cl1N1O2S2
Molecular Weight 196.94
AlogP 1.05
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 60.16
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 53595-66-7
NORMAN SUSDAT
FDA SRS XTH0OV5X5X
PubChem 1241301
ChemSpider 1042281.0