Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X4JO1L4L6P
EPA CompTox DTXSID1063192

Structure

InChI Key LUGHQYFCYGQCLK-UHFFFAOYSA-N
Smiles Cc1cc(SSc2c(C)ccc(C)c2)c(C)cc1
InChI
InChI=1S/C16H18S2/c1-11-5-7-13(3)15(9-11)17-18-16-10-12(2)6-8-14(16)4/h5-10H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18S2
Molecular Weight 274.08
AlogP 5.72
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 3808-86-4
NORMAN SUSDAT
FDA SRS X4JO1L4L6P
PubChem 77420
ChemSpider 69832.0