2-(1-Benzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Formula:C14H17O2BS
CAS:1000160-75-7
| Property | Value |
| Casrn | 1000160-75-7 |
| MolName | 2-(1-Benzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane |
| MolecularFormula | C14H17O2BS |
| Smiles | CC1(C)OB(c2cccc3c2ccs3)OC1(C)C |
| InChI | InChI=1S/C14H17BO2S/c1-13(2)14(3,4)17-15(16-13)11-6-5-7-12-10(11)8-9-18-12/h5-9H,1-4H3 |
| InChIK | KQTHIDLDBILMSE-UHFFFAOYSA-N |
| CanonicalSyTyLFy | c4b90d86bb2403dd |
| TotalMolweight | 260.164 |
| Molweight | 260.164 |
| MonoisotopicMass | 260.10423 |
| CLogP | 2.9248 |
| CLogS | -2.42 |
| H Acceptors | 2 |
| TotalSurfaceArea | 194.76 |
| Relative PSA | 0.20723 |
| PolarSurfaceArea | 46.7 |
| Druglikeness | -20.35 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | unwanted atom |
| Shape Index | 0.44444 |
| Molecula Flexibility | 0.29346 |
| Molecular Complexity | 0.76319 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| StereoCon |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |