[(E)-2,3-dibromoprop-2-enyl] thiocyanate
Formula:C4H3NBr2S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
[(E)-2,3-dibromoprop-2-enyl] thiocyanate is a drug-like molecule.
| MolName | [(E)-2,3-dibromoprop-2-enyl] thiocyanate |
| MolecularFormula | C4H3NBr2S |
| Smiles | N#CSC/C(/Br)=C\Br |
| InChI | InChI=1S/C4H3Br2NS/c5-1-4(6)2-8-3-7/h1H,2H2 |
| InChIK | MKZFDUNLCSMNOX-UHFFFAOYSA-N |
| TotalMolweight | 256.949 |
| Molweight | 256.949 |
| MonoisotopicMass | 254.835291 |
| CLogP | 1.9732 |
| CLogS | -2.712 |
| H Acceptors | 1 |
| TotalSurfaceArea | 128.43 |
| Relative PSA | 0.24177 |
| PolarSurfaceArea | 49.09 |
| Druglikeness | -9.9408 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | 1,2-dihalo-alkene |
| Shape Index | 0.875 |
| Fragments | 1 |
| Non HAtoms | 8 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Sp3Atoms | 2 |
| StereoCon |
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1 - [(E)-2,3-dibromoprop-2-enyl] thiocyanate | 2 - [(E)-2,3-dibromoprop-2-enyl] thiocyanate
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