Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X72J2YFL9Y
EPA CompTox DTXSID9052634

Structure

InChI Key XVHGKKGBUDMTIQ-UHFFFAOYSA-N
Smiles COCCC(C)(C)S
InChI
InChI=1S/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H14O1S1
Molecular Weight 134.08
AlogP 1.73
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 9.23
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 94087-83-9
NORMAN SUSDAT
FDA SRS X72J2YFL9Y
PubChem 526195
ChemSpider 458729.0