Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H4S476T692
EPA CompTox DTXSID50172044

Structure

InChI Key AFTXVIIXNFSATO-UHFFFAOYSA-N
Smiles ClC(=O)CCSCCC(=O)Cl
InChI
InChI=1S/C6H8Cl2O2S/c7-5(9)1-3-11-4-2-6(8)10/h1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8Cl2O2S1
Molecular Weight 213.96
AlogP 2.03
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 34.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 18733-39-6
NORMAN SUSDAT
FDA SRS H4S476T692
PubChem 87770
ChemSpider 79186.0