Chemical : (2,5-Dimethylphenyl)[5-(1,3-dioxolan-2-yl)thiophen-2-yl]methanone
Casrn : 898779-22-1 |
MolName : (2,5-Dimethylphenyl)[5-(1,3-dioxolan-2-yl)thiophen-2-yl]methanone |
MolecularFormula : C16H16O3S |
Smiles : Cc1cc(C(c2ccc(C3OCCO3)s2)=O)c(C)cc1 |
InChI : InChI=1S/C16H16O3S/c1-10-3-4-11(2)12(9-10)15(17)13-5-6-14(20-13)16-18-7-8-19-16/h3-6,9,16H,7-8H2,1-2H3 |
InChIK : WACCAOGOIQIBDD-UHFFFAOYSA-N |
CanonicalSyTyLFy : e683621594659506 |
TotalMolweight : 288.366 |
Molweight : 288.366 |
MonoisotopicMass : 288.082015 |
CLogP : 2.7819 |
CLogS : -4.491 |
H Acceptors : 3 |
TotalSurfaceArea : 217.75 |
Relative PSA : 0.24524 |
PolarSurfaceArea : 63.77 |
Druglikeness : -4.4583 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55 |
Molecula Flexibility : 0.35545 |
Molecular Complexity : 0.76387 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
2 Click to Load Molecule - (2,5-Dimethylphenyl)[5-(1,3-dioxolan-2-yl)thiophen-2-yl]methanone
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