Chemical : (1S,2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexane-1-thiol
Casrn : 53273-24-8 |
MolName : (1S,2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexane-1-thiol |
MolecularFormula : C10H20S |
Smiles : CC(C)[C@H](CC[C@@H](C)C1)[C@H]1S |
InChI : InChI=1S/C10H20S/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m0/s1 |
InChIK : GIBAZODYJIQFGD-GUBZILKMSA-N |
CanonicalSyTyLFy : 923cf8c7ffd0dbf9 |
TotalMolweight : 172.335 |
Molweight : 172.335 |
MonoisotopicMass : 172.12857 |
CLogP : 3.2518 |
CLogS : -3.483 |
TotalSurfaceArea : 143.92 |
Relative PSA : 0.1571 |
PolarSurfaceArea : 38.8 |
Druglikeness : -14.728 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.40403 |
Molecular Complexity : 0.66644 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 3 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 11 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |