(E)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one
Formula:C13H11OClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one is a drug-like molecule.
| MolName | (E)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one |
| MolecularFormula | C13H11OClS2 |
| Smiles | O=C(/C=C/c(cc1)ccc1Cl)C=C1SCCS1 |
| InChI | InChI=1S/C13H11ClOS2/c14-11-4-1-10(2-5-11)3-6-12(15)9-13-16-7-8-17-13/h1-6,9H,7-8H2 |
| InChIK | KRLVHPDIDCYCJD-UHFFFAOYSA-N |
| TotalMolweight | 282.814 |
| Molweight | 282.814 |
| MonoisotopicMass | 281.993982 |
| CLogP | 4.3524 |
| CLogS | -4.389 |
| H Acceptors | 1 |
| TotalSurfaceArea | 206.64 |
| Relative PSA | 0.23238 |
| PolarSurfaceArea | 67.67 |
| Druglikeness | -3.017 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.70588 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| StereoCon |
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