Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1AZ807769B

Structure

InChI Key RPDATXKSJBDCAP-UHFFFAOYSA-N
Smiles O=C(SCc1ccco1)OCC
InChI
InChI=1S/C8H10O3S/c1-2-10-8(9)12-6-7-4-3-5-11-7/h3-5H,2,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O3S1
Molecular Weight 186.04
AlogP 2.67
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 39.44
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 376595-42-5
NORMAN SUSDAT
FDA SRS 1AZ807769B