2-[(E)-3-(4-chlorophenyl)-3-(2,5-dichlorophenyl)sulfanylprop-2-enylidene]propanedinitrile
Formula:C18H9N2Cl3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
2-[(E)-3-(4-chlorophenyl)-3-(2,5-dichlorophenyl)sulfanylprop-2-enylidene]propanedinitrile is not a drug-like molecule.
| MolName | 2-[(E)-3-(4-chlorophenyl)-3-(2,5-dichlorophenyl)sulfanylprop-2-enylidene]propanedinitrile |
| MolecularFormula | C18H9N2Cl3S |
| Smiles | N#CC(C#N)=C/C=C(\c(cc1)ccc1Cl)/Sc(cc(cc1)Cl)c1Cl |
| InChI | InChI=1S/C18H9Cl3N2S/c19-14-4-2-13(3-5-14)17(8-1-12(10-22)11-23)24-18-9-15(20)6-7-16(18)21/h1-9H |
| InChIK | MYJXMXPFLOROOO-UHFFFAOYSA-N |
| TotalMolweight | 391.708 |
| Molweight | 391.708 |
| MonoisotopicMass | 389.955199 |
| CLogP | 6.0284 |
| CLogS | -5.924 |
| H Acceptors | 2 |
| TotalSurfaceArea | 289.61 |
| Relative PSA | 0.15403 |
| PolarSurfaceArea | 72.88 |
| Druglikeness | -7.3958 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.45833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - 2-[(E)-3-(4-chlorophenyl)-3-(2,5-dichlorophenyl)sulfanylprop-2-enylidene]propanedinitrile | 2 - 2-[(E)-3-(4-chlorophenyl)-3-(2,5-dichlorophenyl)sulfanylprop-2-enylidene]propanedinitrile
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