6-bromo-2-phenyl-8-[[(E)-3-phenylprop-2-enyl]sulfanylmethyl]-4H-1,3-benzodioxine
Formula:C24H21O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-bromo-2-phenyl-8-[[(E)-3-phenylprop-2-enyl]sulfanylmethyl]-4H-1,3-benzodioxine is not a drug-like molecule.
| MolName | 6-bromo-2-phenyl-8-[[(E)-3-phenylprop-2-enyl]sulfanylmethyl]-4H-1,3-benzodioxine |
| MolecularFormula | C24H21O2BrS |
| Smiles | Brc(cc1CSC/C=C/c2ccccc2)cc2c1OC(c1ccccc1)OC2 |
| InChI | InChI=1S/C24H21BrO2S/c25-22-14-20-16-26-24(19-11-5-2-6-12-19)27-23(20)21(15-22)17-28-13-7-10-18-8-3-1-4-9-18/h1-12,14-15,24H,13,16-17H2/t24-/m1/s1 |
| InChIK | FCVOVHSSNOUFOV-XMMPIXPASA-N |
| TotalMolweight | 453.399 |
| Molweight | 453.399 |
| MonoisotopicMass | 452.044561 |
| CLogP | 5.7624 |
| CLogS | -6.701 |
| H Acceptors | 2 |
| TotalSurfaceArea | 315.68 |
| Relative PSA | 0.11876 |
| PolarSurfaceArea | 43.76 |
| Druglikeness | -2.277 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 6-bromo-2-phenyl-8-[[(E)-3-phenylprop-2-enyl]sulfanylmethyl]-4H-1,3-benzodioxine | 2 - 6-bromo-2-phenyl-8-[[(E)-3-phenylprop-2-enyl]sulfanylmethyl]-4H-1,3-benzodioxine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off