Chemical : (1R,2R)-2-[(2,3-Dichloro-4-methoxyphenyl)sulfanyl]cyclohexan-1-ol
Casrn : 88062-56-0 |
MolName : (1R,2R)-2-[(2,3-Dichloro-4-methoxyphenyl)sulfanyl]cyclohexan-1-ol |
MolecularFormula : C13H16O2Cl2S |
Smiles : COc(c(Cl)c1Cl)ccc1S[C@H](CCCC1)[C@@H]1O |
InChI : InChI=1S/C13H16Cl2O2S/c1-17-9-6-7-11(13(15)12(9)14)18-10-5-3-2-4-8(10)16/h6-8,10,16H,2-5H2,1H3/t8-,10-/m1/s1 |
InChIK : XKICFQSNGXXDKN-PSASIEDQSA-N |
CanonicalSyTyLFy : 78e073a33ecfc20 |
TotalMolweight : 307.24 |
Molweight : 307.24 |
MonoisotopicMass : 306.024804 |
CLogP : 4.0542 |
CLogS : -4.879 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 216.74 |
Relative PSA : 0.18728 |
PolarSurfaceArea : 54.76 |
Druglikeness : -3.0087 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.61111 |
Molecula Flexibility : 0.43221 |
Molecular Complexity : 0.74343 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 10 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
2 Click to Load Molecule - (1R,2R)-2-[(2,3-Dichloro-4-methoxyphenyl)sulfanyl]cyclohexan-1-ol
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