Chemical : (2,3-Dimethylphenyl){4-[(thiomorpholin-4-yl)methyl]phenyl}methanone
Casrn : 898782-71-3 |
MolName : (2,3-Dimethylphenyl){4-[(thiomorpholin-4-yl)methyl]phenyl}methanone |
MolecularFormula : C20H23NOS |
Smiles : Cc1cccc(C(c2ccc(CN3CCSCC3)cc2)=O)c1C |
InChI : InChI=1S/C20H23NOS/c1-15-4-3-5-19(16(15)2)20(22)18-8-6-17(7-9-18)14-21-10-12-23-13-11-21/h3-9H,10-14H2,1-2H3 |
InChIK : CWVOULCMRXEDCY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 861ad44ac0f80080 |
TotalMolweight : 325.475 |
Molweight : 325.475 |
MonoisotopicMass : 325.150034 |
CLogP : 3.4762 |
CLogS : -4.671 |
H Acceptors : 2 |
TotalSurfaceArea : 258.38 |
Relative PSA : 0.1319 |
PolarSurfaceArea : 45.61 |
Druglikeness : 2.3736 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.6087 |
Molecula Flexibility : 0.53313 |
Molecular Complexity : 0.75107 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
2 Click to Load Molecule - (2,3-Dimethylphenyl){4-[(thiomorpholin-4-yl)methyl]phenyl}methanone
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