(2,4,5-Trimethylthiophen-3-yl)acetonitrile
Formula:C9H11NS
CAS:112440-49-0
| Property | Value |
| Casrn | 112440-49-0 |
| MolName | (2,4,5-Trimethylthiophen-3-yl)acetonitrile |
| MolecularFormula | C9H11NS |
| Smiles | Cc1c(C)sc(C)c1CC#N |
| InChI | InChI=1S/C9H11NS/c1-6-7(2)11-8(3)9(6)4-5-10/h4H2,1-3H3 |
| InChIK | GVRRCQCZKOPGDZ-UHFFFAOYSA-N |
| CanonicalSyTyLFy | ac1daa7a59e317b4 |
| TotalMolweight | 165.259 |
| Molweight | 165.259 |
| MonoisotopicMass | 165.061219 |
| CLogP | 2.6452 |
| CLogS | -3.419 |
| H Acceptors | 1 |
| TotalSurfaceArea | 141.45 |
| Relative PSA | 0.2398 |
| PolarSurfaceArea | 52.03 |
| Druglikeness | -8.5288 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63636 |
| Molecula Flexibility | 0.33324 |
| Molecular Complexity | 0.74753 |
| Fragments | 1 |
| Non HAtoms | 11 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 1 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 4 |
| StereoCon |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |