Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H48E09X28N
EPA CompTox DTXSID7070212

Structure

InChI Key GYARJWYKQJZMPX-UHFFFAOYSA-N
Smiles Cc1cc(SSc2cc(C)c(C)cc2)cc(C)c1
InChI
InChI=1S/C16H18S2/c1-11-7-12(2)9-16(8-11)18-17-15-6-5-13(3)14(4)10-15/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 65104-35-0
NORMAN SUSDAT
FDA SRS H48E09X28N
PubChem 103187
ChemSpider 93197.0