3-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanyl-5-(trifluoromethyl)pyridine
Formula:C15H11NClF3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
3-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanyl-5-(trifluoromethyl)pyridine is a drug-like molecule.
| MolName | 3-chloro-2-[(E)-3-phenylprop-2-enyl]sulfanyl-5-(trifluoromethyl)pyridine |
| MolecularFormula | C15H11NClF3S |
| Smiles | FC(c(cn1)cc(Cl)c1SC/C=C/c1ccccc1)(F)F |
| InChI | InChI=1S/C15H11ClF3NS/c16-13-9-12(15(17,18)19)10-20-14(13)21-8-4-7-11-5-2-1-3-6-11/h1-7,9-10H,8H2 |
| InChIK | ATSCKNHTLDUOCK-UHFFFAOYSA-N |
| TotalMolweight | 329.772 |
| Molweight | 329.772 |
| MonoisotopicMass | 329.02528 |
| CLogP | 4.9576 |
| CLogS | -4.718 |
| H Acceptors | 1 |
| TotalSurfaceArea | 234.41 |
| Relative PSA | 0.12141 |
| PolarSurfaceArea | 38.19 |
| Druglikeness | -7.6849 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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