Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XO5F8186C4
EPA CompTox DTXSID40214649

Structure

InChI Key YYWLHHUMIIIZDH-UHFFFAOYSA-N
Smiles O=C(SSC(=O)c1ccccc1)c1ccccc1
InChI
InChI=1S/C14H10O2S2/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10O2S2
Molecular Weight 274.01
AlogP 4.05
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 34.14
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 644-32-6
NORMAN SUSDAT
FDA SRS XO5F8186C4
PubChem 12569
ChemSpider 12049.0