2-[(E)-3-phenylprop-2-enylidene]-1,3-dithiane
Formula:C13H14S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-3-phenylprop-2-enylidene]-1,3-dithiane is a drug-like molecule.
| MolName | 2-[(E)-3-phenylprop-2-enylidene]-1,3-dithiane |
| MolecularFormula | C13H14S2 |
| Smiles | C(CS1)CSC1=C/C=C/c1ccccc1 |
| InChI | InChI=1S/C13H14S2/c1-2-6-12(7-3-1)8-4-9-13-14-10-5-11-15-13/h1-4,6-9H,5,10-11H2 |
| InChIK | OSTIIRQAHQIHNO-UHFFFAOYSA-N |
| TotalMolweight | 234.386 |
| Molweight | 234.386 |
| MonoisotopicMass | 234.05369 |
| CLogP | 4.687 |
| CLogS | -4.001 |
| TotalSurfaceArea | 187.23 |
| Relative PSA | 0.18683 |
| PolarSurfaceArea | 50.6 |
| Druglikeness | -0.861 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.73333 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| StereoCon |
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