Chemical : (2,5-Dimethylphenyl){2-[(thiomorpholin-4-yl)methyl]phenyl}methanone
Casrn : 898781-86-7 |
MolName : (2,5-Dimethylphenyl){2-[(thiomorpholin-4-yl)methyl]phenyl}methanone |
MolecularFormula : C20H23NOS |
Smiles : Cc1cc(C(c2c(CN3CCSCC3)cccc2)=O)c(C)cc1 |
InChI : InChI=1S/C20H23NOS/c1-15-7-8-16(2)19(13-15)20(22)18-6-4-3-5-17(18)14-21-9-11-23-12-10-21/h3-8,13H,9-12,14H2,1-2H3 |
InChIK : TWMPZBLZQPZLFG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8833308a1381f32c |
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 : none |
Nasty Functions : |
Shape Index : 0.52174 |
Molecula Flexibility : 0.5356 |
Molecular Complexity : 0.79764 |
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 : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
2 Click to Load Molecule - (2,5-Dimethylphenyl){2-[(thiomorpholin-4-yl)methyl]phenyl}methanone
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|