Chemical : (2S)-1-(Benzyloxy)pent-3-en-2-ol
Casrn : 183623-25-8 |
MolName : (2S)-1-(Benzyloxy)pent-3-en-2-ol |
MolecularFormula : C12H16O2 |
Smiles : CC=C[C@@H](COCc1ccccc1)O |
InChI : InChI=1S/C12H16O2/c1-2-6-12(13)10-14-9-11-7-4-3-5-8-11/h2-8,12-13H,9-10H2,1H3/t12-/m0/s1 |
InChIK : VGJQTCINOXITIK-LBPRGKRZSA-N |
CanonicalSyTyLFy : 704fcccc04e507d2 |
TotalMolweight : 192.257 |
Molweight : 192.257 |
MonoisotopicMass : 192.11503 |
CLogP : 1.9857 |
CLogS : -2.111 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 168.39 |
Relative PSA : 0.13718 |
PolarSurfaceArea : 29.46 |
Druglikeness : -4.8766 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.78571 |
Molecula Flexibility : 0.64211 |
Molecular Complexity : 0.41291 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |