Chemical : (2S)-1-Phenoxy-6-(trimethylsilyl)hex-4-yn-2-ol
Casrn : 188610-40-4 |
MolName : (2S)-1-Phenoxy-6-(trimethylsilyl)hex-4-yn-2-ol |
MolecularFormula : C15H22O2Si |
Smiles : C[Si](C)(C)CC#CC[C@@H](COc1ccccc1)O |
InChI : InChI=1S/C15H22O2Si/c1-18(2,3)12-8-7-9-14(16)13-17-15-10-5-4-6-11-15/h4-6,10-11,14,16H,9,12-13H2,1-3H3/t14-/m0/s1 |
InChIK : VLPURNANASIMQH-AWEZNQCLSA-N |
CanonicalSyTyLFy : e135180dc31f410 |
TotalMolweight : 262.424 |
Molweight : 262.424 |
MonoisotopicMass : 262.138907 |
CLogP : 4.4851 |
CLogS : -6.858 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 223.47 |
Relative PSA : 0.10337 |
PolarSurfaceArea : 29.46 |
Druglikeness : -68.36 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.72222 |
Molecula Flexibility : 0.58591 |
Molecular Complexity : 0.46544 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 3 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |