Ethionamide

Compound Structure

CAS Number: 536-33-4

Molecular Mass: 166.25 g/mol

Formula: C8H10N2S

Smiles: CCc1cc(C(N)=S)ccn1

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
1-Octanol 293.15 - 7.149 [494]
1-Octanol 298.15 - 9.186 [494]
1-Octanol 303.15 - 11.41 [494]
1-Octanol 308.15 - 13.97 [494]
1-Octanol 313.15 - 16.87 [494]
Hexane 293.15 - 0.02341 [494]
Hexane 298.15 - 0.02805 [494]
Hexane 303.15 - 0.03425 [494]
Hexane 308.15 - 0.0399 [494]
Hexane 313.15 - 0.04798 [494]

Molecule 3D descriptors

Descriptor Value
PMI1 274.5114
PMI2 952.8676
PMI3 1091.9194
NPR1 0.2514
NPR2 0.8727
RadiusOfGyration 2.6411
InertialShapeFactor 0.0032
Eccentricity 0.9679
Asphericity 0.4267
SpherocityIndex 0.2074
PBF 0.5924