Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5S7YAX66L6
EPA CompTox DTXSID7065124

Structure

InChI Key CDVXHLKKIJCRHD-UHFFFAOYSA-N
Smiles CC(=O)SCC(=O)Cl
InChI
InChI=1S/C4H5ClO2S/c1-3(6)8-2-4(5)7/h2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5Cl1O2S1
Molecular Weight 151.97
AlogP 1.03
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 34.14
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 10553-78-3
NORMAN SUSDAT
FDA SRS 5S7YAX66L6
PubChem 82724
ChemSpider 74654.0