Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 18T1O365TY
EPA CompTox DTXSID6041509

Structure

InChI Key PHXZQPLQBTYCFV-UHFFFAOYSA-N
Smiles CCCCCCCCn1scc(Cl)c1=O
InChI
InChI=1S/C11H18ClNOS/c1-2-3-4-5-6-7-8-13-11(14)10(12)9-15-13/h9H,2-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18Cl1N1O1S1
Molecular Weight 247.08
AlogP 3.92
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 22.0
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 64359-80-4
NORMAN SUSDAT
FDA SRS 18T1O365TY
PubChem 116607
ChemSpider 104248.0