Chemical : (1R,3S)-1-tert-Butyl-3-chlorocyclohexane
Casrn : 20259-34-1 |
MolName : (1R,3S)-1-tert-Butyl-3-chlorocyclohexane |
MolecularFormula : C10H19Cl |
Smiles : CC(C)(C)[C@H](CCC1)C[C@H]1Cl |
InChI : InChI=1S/C10H19Cl/c1-10(2,3)8-5-4-6-9(11)7-8/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1 |
InChIK : CKFJICRSJKXSBK-BDAKNGLRSA-N |
CanonicalSyTyLFy : d16276bf7bbb51e9 |
TotalMolweight : 174.714 |
Molweight : 174.714 |
MonoisotopicMass : 174.117527 |
CLogP : 3.8448 |
CLogS : -3.244 |
TotalSurfaceArea : 142.65 |
Druglikeness : -7.1068 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.46444 |
Molecular Complexity : 0.6271 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 10 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |