(2Z)-2-[4-(bromomethyl)-1,3-dithiolan-2-ylidene]-1-phenyl-2-pyridin-1-ium-1-ylethanone
Formula:C17H15NOBrS2
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
(2Z)-2-[4-(bromomethyl)-1,3-dithiolan-2-ylidene]-1-phenyl-2-pyridin-1-ium-1-ylethanone is a drug-like molecule.
| MolName | (2Z)-2-[4-(bromomethyl)-1,3-dithiolan-2-ylidene]-1-phenyl-2-pyridin-1-ium-1-ylethanone |
| MolecularFormula | C17H15NOBrS2 |
| Smiles | O=C(/C(/[n+]1ccccc1)=C1/SC(CBr)CS1)c1ccccc1 |
| InChI | InChI=1S/C17H15BrNOS2/c18-11-14-12-21-17(22-14)15(19-9-5-2-6-10-19)16(20)13-7-3-1-4-8-13/h1-10,14H,11-12H2/q+1/t14-/m0/s1 |
| InChIK | BOUIKFYOISXKBT-AWEZNQCLSA-N |
| TotalMolweight | 393.348 |
| Molweight | 393.348 |
| MonoisotopicMass | 391.97784 |
| CLogP | 0.8958 |
| CLogS | -4.661 |
| H Acceptors | 2 |
| TotalSurfaceArea | 251.12 |
| Relative PSA | 0.20221 |
| PolarSurfaceArea | 71.55 |
| Druglikeness | -4.5413 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB; prim. alkyl-bromide/iodide |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (2Z)-2-[4-(bromomethyl)-1,3-dithiolan-2-ylidene]-1-phenyl-2-pyridin-1-ium-1-ylethanone | 2 - (2Z)-2-[4-(bromomethyl)-1,3-dithiolan-2-ylidene]-1-phenyl-2-pyridin-1-ium-1-ylethanone
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