Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80956955

Structure

InChI Key CNXOKKYZFAWZRM-UHFFFAOYSA-N
Smiles O=C(OCC)C(SCCO)C
InChI
InChI=1/C7H14O3S/c1-3-10-7(9)6(2)11-5-4-8/h6,8H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O3S
Molecular Weight 178.07
AlogP 0.66
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 46.53
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 35562-87-9
NORMAN SUSDAT
PubChem 3015787