(E)-1-(1,3-dithiolan-2-ylidene)-4-(3-hydroxyphenyl)but-3-en-2-one
Formula:C13H12O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(1,3-dithiolan-2-ylidene)-4-(3-hydroxyphenyl)but-3-en-2-one is a drug-like molecule.
| MolName | (E)-1-(1,3-dithiolan-2-ylidene)-4-(3-hydroxyphenyl)but-3-en-2-one |
| MolecularFormula | C13H12O2S2 |
| Smiles | Oc1cccc(/C=C/C(C=C2SCCS2)=O)c1 |
| InChI | InChI=1S/C13H12O2S2/c14-11-3-1-2-10(8-11)4-5-12(15)9-13-16-6-7-17-13/h1-5,8-9,14H,6-7H2 |
| InChIK | NXAOODZRGTWYPP-UHFFFAOYSA-N |
| TotalMolweight | 264.368 |
| Molweight | 264.368 |
| MonoisotopicMass | 264.02787 |
| CLogP | 3.4007 |
| CLogS | -3.357 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 197.57 |
| Relative PSA | 0.30936 |
| PolarSurfaceArea | 87.9 |
| Druglikeness | -3.072 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.64706 |
| 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 | 5 |
| Symmetricatoms | 2 |
| StereoCon |
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