Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 332ZDU4HDC
EPA CompTox DTXSID2063840

Structure

InChI Key VMJOFTHFJMLIKL-UHFFFAOYSA-N
Smiles OCCc1cccs1
InChI
InChI=1S/C6H8OS/c7-4-3-6-2-1-5-8-6/h1-2,5,7H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O1S1
Molecular Weight 128.03
AlogP 1.28
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 5402-55-1
NORMAN SUSDAT
FDA SRS 332ZDU4HDC
PubChem 79400
ChemSpider 71719.0