Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10187836

Structure

InChI Key KYBOCQHDFLVQIB-UHFFFAOYSA-N
Smiles Cc1c(CC(=O)O)sc(=S)[nH]1
InChI
InChI=1S/C6H7NO2S2/c1-3-4(2-5(8)9)11-6(10)7-3/h2H2,1H3,(H,7,10)(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N1O2S2
Molecular Weight 188.99
AlogP 1.37
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 50.19
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 34272-64-5
NORMAN SUSDAT
PubChem 3035180
ChemSpider 2016957.0