Chemical : (2R,3R)-2,3-Bis(benzyloxy)-4,4-bis(ethylsulfanyl)butanal
Casrn : 875576-42-4 |
MolName : (2R,3R)-2,3-Bis(benzyloxy)-4,4-bis(ethylsulfanyl)butanal |
MolecularFormula : C22H28O3S2 |
Smiles : CCSC([C@@H]([C@H](C=O)OCc1ccccc1)OCc1ccccc1)SCC |
InChI : InChI=1S/C22H28O3S2/c1-3-26-22(27-4-2)21(25-17-19-13-9-6-10-14-19)20(15-23)24-16-18-11-7-5-8-12-18/h5-15,20-22H,3-4,16-17H2,1-2H3/t20-,21+/m0/s1 |
InChIK : NYZAJDGHTSBMMY-LEWJYISDSA-N |
CanonicalSyTyLFy : d162d3f408cbd9ce |
TotalMolweight : 404.593 |
Molweight : 404.593 |
MonoisotopicMass : 404.147985 |
CLogP : 3.8607 |
CLogS : -4.446 |
H Acceptors : 3 |
TotalSurfaceArea : 324.6 |
Relative PSA : 0.20955 |
PolarSurfaceArea : 86.13 |
Druglikeness : -1.7386 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.51852 |
Molecula Flexibility : 0.57969 |
Molecular Complexity : 0.71675 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 13 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 13 |
Symmetricatoms : 7 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |