Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70965859

Structure

InChI Key HPSGRCMLHWDBKJ-UHFFFAOYSA-N
Smiles O=C(OCC)C(C1=CSC=C1)C2CCCCC2
InChI
InChI=1/C14H20O2S/c1-2-16-14(15)13(12-8-9-17-10-12)11-6-4-3-5-7-11/h8-11,13H,2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O2S
Molecular Weight 252.12
AlogP 3.98
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 51536-25-5
NORMAN SUSDAT
PubChem 103489