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

Structure

InChI Key QXEFQLSTMWQGGF-UHFFFAOYSA-N
Smiles O=CC(=C(Cl)C=1SC=CC1)CCCl
InChI
InChI=1/C9H8Cl2OS/c10-4-3-7(6-12)9(11)8-2-1-5-13-8/h1-2,5-6H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl2OS
Molecular Weight 233.97
AlogP 3.53
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 84100-57-2
NORMAN SUSDAT
PubChem 53426523