Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ML8VQF5GGG
EPA CompTox DTXSID20164951

Structure

InChI Key AJJCQYIECZAJBB-UHFFFAOYSA-N
Smiles CCSCCOC(=O)C=C
InChI
InChI=1S/C7H12O2S/c1-3-7(8)9-5-6-10-4-2/h3H,1,4-6H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O2S1
Molecular Weight 160.06
AlogP 1.47
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 15205-68-2
NORMAN SUSDAT
FDA SRS ML8VQF5GGG
PubChem 27134
ChemSpider 25254.0