Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9071840

Structure

InChI Key NNHMUEBTWCOFED-UHFFFAOYSA-N
Smiles CC(=C)C1CCC(C)(S)CC1
InChI
InChI=1S/C10H18S/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3/t9-,10-

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18S1
Molecular Weight 170.11
AlogP 3.44
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 68921-82-4
NORMAN SUSDAT
PubChem 111429
ChemSpider 99982.0