Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90960846

Structure

InChI Key IYVRQNNFGZTQFF-UHFFFAOYSA-N
Smiles O=S1(=O)CCC(OCC#CCO)C1
InChI
InChI=1/C8H12O4S/c9-4-1-2-5-12-8-3-6-13(10,11)7-8/h8-9H,3-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O4S
Molecular Weight 204.05
AlogP -0.81
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 63.6
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 40456-28-8
NORMAN SUSDAT
PubChem 5490214