Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3VR2Y6J8UG
EPA CompTox DTXSID5068156

Structure

InChI Key AJYXPNIENRLELY-UHFFFAOYSA-N
Smiles O=C(Cl)CC=1SC=CC1
InChI
InChI=1/C6H5ClOS/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5ClOS
Molecular Weight 159.97
AlogP 2.06
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 39098-97-0
NORMAN SUSDAT
FDA SRS 3VR2Y6J8UG
PubChem 162362