Chemical : (2,4-Dimethylphenyl)(thiophen-3-yl)methanone
Casrn : 896618-59-0 |
MolName : (2,4-Dimethylphenyl)(thiophen-3-yl)methanone |
MolecularFormula : C13H12OS |
Smiles : Cc(cc1)cc(C)c1C(c1cscc1)=O |
InChI : InChI=1S/C13H12OS/c1-9-3-4-12(10(2)7-9)13(14)11-5-6-15-8-11/h3-8H,1-2H3 |
InChIK : AWNVGDUEVLOEOR-UHFFFAOYSA-N |
CanonicalSyTyLFy : 94adb02ae71d058a |
TotalMolweight : 216.303 |
Molweight : 216.303 |
MonoisotopicMass : 216.060885 |
CLogP : 3.2618 |
CLogS : -4.304 |
H Acceptors : 1 |
TotalSurfaceArea : 171.23 |
Relative PSA : 0.19506 |
PolarSurfaceArea : 45.31 |
Druglikeness : 0.6192 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.51533 |
Molecular Complexity : 0.68273 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |