Chemical : (2R,3R)-3-Bromo-2-butoxyoxane
Casrn : 61092-42-0 |
MolName : (2R,3R)-3-Bromo-2-butoxyoxane |
MolecularFormula : C9H17O2Br |
Smiles : CCCCO[C@@H]1OCCC[C@H]1Br |
InChI : InChI=1S/C9H17BrO2/c1-2-3-6-11-9-8(10)5-4-7-12-9/h8-9H,2-7H2,1H3/t8-,9-/m1/s1 |
InChIK : QLTXRMZGTJMNBH-RKDXNWHRSA-N |
CanonicalSyTyLFy : d48683c89059a11b |
TotalMolweight : 237.136 |
Molweight : 237.136 |
MonoisotopicMass : 236.041191 |
CLogP : 2.6965 |
CLogS : -2.512 |
H Acceptors : 2 |
TotalSurfaceArea : 158.45 |
Relative PSA : 0.12622 |
PolarSurfaceArea : 18.46 |
Druglikeness : -17.74 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : sec./tert. alkyl-bromide/iodide |
Shape Index : 0.75 |
Molecula Flexibility : 0.45222 |
Molecular Complexity : 0.58275 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 11 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |