Chemical : (2S)-4-Chloro-2-methylbutan-1-ol
Casrn : 66261-44-7 |
MolName : (2S)-4-Chloro-2-methylbutan-1-ol |
MolecularFormula : C5H11OCl |
Smiles : C[C@@H](CCCl)CO |
InChI : InChI=1S/C5H11ClO/c1-5(4-7)2-3-6/h5,7H,2-4H2,1H3/t5-/m0/s1 |
InChIK : RMPDSRDWNMVNNJ-YFKPBYRVSA-N |
CanonicalSyTyLFy : 6c6d78728dae96e0 |
TotalMolweight : 122.594 |
Molweight : 122.594 |
MonoisotopicMass : 122.049842 |
CLogP : 1.4069 |
CLogS : -1.578 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 101.31 |
Relative PSA : 0.12931 |
PolarSurfaceArea : 20.23 |
Druglikeness : -8.9925 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.85714 |
Molecula Flexibility : 0.81527 |
Molecular Complexity : 0.53648 |
Fragments : 1 |
Non HAtoms : 7 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Sp3Atoms : 6 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |