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 |
|---|---|---|---|---|---|---|
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |