(E)-1-(1,3-dithian-2-ylidene)-4-(furan-2-yl)but-3-en-2-one
Formula:C12H12O2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-1-(1,3-dithian-2-ylidene)-4-(furan-2-yl)but-3-en-2-one is a drug-like molecule.
| MolName | (E)-1-(1,3-dithian-2-ylidene)-4-(furan-2-yl)but-3-en-2-one |
| MolecularFormula | C12H12O2S2 |
| Smiles | O=C(/C=C/c1ccco1)C=C1SCCCS1 |
| InChI | InChI=1S/C12H12O2S2/c13-10(4-5-11-3-1-6-14-11)9-12-15-7-2-8-16-12/h1,3-6,9H,2,7-8H2 |
| InChIK | BLUNVAWQGVVNMY-UHFFFAOYSA-N |
| TotalMolweight | 252.357 |
| Molweight | 252.357 |
| MonoisotopicMass | 252.02787 |
| CLogP | 3.2771 |
| CLogS | -3.605 |
| H Acceptors | 2 |
| TotalSurfaceArea | 194.67 |
| Relative PSA | 0.31916 |
| PolarSurfaceArea | 80.81 |
| Druglikeness | 1.133 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| StereoCon |
Click to Load Molecule:
1 - (E)-1-(1,3-dithian-2-ylidene)-4-(furan-2-yl)but-3-en-2-one | 2 - (E)-1-(1,3-dithian-2-ylidene)-4-(furan-2-yl)but-3-en-2-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off