(E)-1,2-dichloro-3-isothiocyanatoprop-1-ene
Formula:C4H3NCl2S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-1,2-dichloro-3-isothiocyanatoprop-1-ene is a drug-like molecule.
| MolName | (E)-1,2-dichloro-3-isothiocyanatoprop-1-ene |
| MolecularFormula | C4H3NCl2S |
| Smiles | S=C=NC/C(/Cl)=C\Cl |
| InChI | InChI=1S/C4H3Cl2NS/c5-1-4(6)2-7-3-8/h1H,2H2 |
| InChIK | BIBDBPVXUDWPHA-UHFFFAOYSA-N |
| TotalMolweight | 168.047 |
| Molweight | 168.047 |
| MonoisotopicMass | 166.936323 |
| CLogP | 2.853 |
| CLogS | -2.731 |
| H Acceptors | 1 |
| TotalSurfaceArea | 128.09 |
| Relative PSA | 0.30846 |
| PolarSurfaceArea | 44.45 |
| Druglikeness | -4.3411 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | isocyanate type; 1,2-dihalo-alkene |
| Shape Index | 0.875 |
| Fragments | 1 |
| Non HAtoms | 8 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Sp3Atoms | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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