Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70942261

Structure

InChI Key SNMMLKYSGIFPNG-UHFFFAOYSA-N
Smiles S(SCC1=CC=C(C=C1)C)CC2=CC=C(C=C2)C
InChI
InChI=1/C16H18S2/c1-13-3-7-15(8-4-13)11-17-18-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18S2
Molecular Weight 274.08
AlogP 5.39
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 20193-94-6
NORMAN SUSDAT
PubChem 88400