[(E)-3-bromoprop-1-enyl]sulfonylbenzene
Formula:C9H9O2BrS
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
[(E)-3-bromoprop-1-enyl]sulfonylbenzene is a drug-like molecule.
| MolName | [(E)-3-bromoprop-1-enyl]sulfonylbenzene |
| MolecularFormula | C9H9O2BrS |
| Smiles | O=S(/C=C/CBr)(c1ccccc1)=O |
| InChI | InChI=1S/C9H9BrO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-6,8H,7H2 |
| InChIK | QIIWWNIGGARHKV-UHFFFAOYSA-N |
| TotalMolweight | 261.138 |
| Molweight | 261.138 |
| MonoisotopicMass | 259.950661 |
| CLogP | 1.6818 |
| CLogS | -3.024 |
| H Acceptors | 2 |
| TotalSurfaceArea | 160.73 |
| Relative PSA | 0.17781 |
| PolarSurfaceArea | 42.52 |
| Druglikeness | -17.23 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| StereoCon |
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