Chemical : 4-[(Thiophen-2-yl)methyl]benzonitrile
Casrn : 100005-79-6 |
MolName : 4-[(Thiophen-2-yl)methyl]benzonitrile |
MolecularFormula : C12H9NS |
Smiles : N#Cc1ccc(Cc2cccs2)cc1 |
InChI : InChI=1S/C12H9NS/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12/h1-7H,8H2 |
InChIK : UOUAHMYNBFMCHY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4f26e2a0d120d54b |
TotalMolweight : 199.276 |
Molweight : 199.276 |
MonoisotopicMass : 199.045569 |
CLogP : 3.1777 |
CLogS : -4.11 |
H Acceptors : 1 |
TotalSurfaceArea : 164.43 |
Relative PSA : 0.20629 |
PolarSurfaceArea : 52.03 |
Druglikeness : -2.6106 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.71429 |
Molecula Flexibility : 0.4727 |
Molecular Complexity : 0.54381 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |