Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E6S46M377P
EPA CompTox DTXSID2070211

Structure

InChI Key MMXSWXFYBANZPN-UHFFFAOYSA-N
Smiles Cc1cc(SSc2c(C)cccc2C)cc(C)c1
InChI
InChI=1S/C16H18S2/c1-11-8-12(2)10-15(9-11)17-18-16-13(3)6-5-7-14(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 65104-34-9
NORMAN SUSDAT
FDA SRS E6S46M377P
PubChem 103186
ChemSpider 93196.0