Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0071463

Structure

InChI Key PUQONFDEJWVBAS-UHFFFAOYSA-N
Smiles CC(C)C12CCC(C)(CC1)S2
InChI
InChI=1S/C10H18S/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3/t9-,10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18S1
Molecular Weight 170.11
AlogP 3.46
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 68391-28-6
NORMAN SUSDAT
PubChem 109322
ChemSpider 95220.0