Chemical : (1R,2R)-2-[(4-Chlorophenyl)sulfanyl]-2,3-dihydro-1H-inden-1-ol
Casrn : 62702-98-1 |
MolName : (1R,2R)-2-[(4-Chlorophenyl)sulfanyl]-2,3-dihydro-1H-inden-1-ol |
MolecularFormula : C15H13OClS |
Smiles : O[C@@H]([C@@H](C1)Sc(cc2)ccc2Cl)c2c1cccc2 |
InChI : InChI=1S/C15H13ClOS/c16-11-5-7-12(8-6-11)18-14-9-10-3-1-2-4-13(10)15(14)17/h1-8,14-15,17H,9H2/t14-,15-/m1/s1 |
InChIK : LBIGTFKSYUOUGT-HUUCEWRRSA-N |
CanonicalSyTyLFy : e98bc2a65ada3c7f |
TotalMolweight : 276.786 |
Molweight : 276.786 |
MonoisotopicMass : 276.037562 |
CLogP : 4.0667 |
CLogS : -4.264 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 197.54 |
Relative PSA : 0.15485 |
PolarSurfaceArea : 45.53 |
Druglikeness : 1.9342 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61111 |
Molecula Flexibility : 0.44744 |
Molecular Complexity : 0.73114 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |