Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60866846

Structure

InChI Key PEYZZTQOVLTVHN-UHFFFAOYSA-N
Smiles O=C(CCCC)C(SC=1C=COC1C)CCC
InChI
InChI=1/C14H22O2S/c1-4-6-8-12(15)14(7-5-2)17-13-9-10-16-11(13)3/h9-10,14H,4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O2S
Molecular Weight 254.13
AlogP 4.61
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 30.21
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 61295-50-9
NORMAN SUSDAT
PubChem 62182