Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GTO77Z933P
EPA CompTox DTXSID10869049

Structure

InChI Key JMXMTQDOJYBDSL-UHFFFAOYSA-N
Smiles O=C(OCC)CC(SCC)C
InChI
InChI=1/C8H16O2S/c1-4-10-8(9)6-7(3)11-5-2/h7H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O2S
Molecular Weight 176.09
AlogP 2.08
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 90201-28-8
NORMAN SUSDAT
FDA SRS GTO77Z933P
PubChem 3021670