|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
2
|
Hydrogen bond donors
|
1
|
Rotatable bonds
|
7
|
Topological polar surface area
|
114.9
|
Molecular weight
|
208.06
|
XLogP
|
2.4
|
No. Lipinski's rules broken
|
0
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
SCCC(CCCCC(=O)O)S
|
Isomeric SMILES
|
SCCC(CCCCC(=O)O)S
|
InChI
|
InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)
|
InChI Key
|
IZFHEQBZOYJLPK-UHFFFAOYSA-N
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
|