Chemical : (2-Methylphenyl)[4-(methylsulfanyl)phenyl]methanone
Casrn : 64000-69-7 |
MolName : (2-Methylphenyl)[4-(methylsulfanyl)phenyl]methanone |
MolecularFormula : C15H14OS |
Smiles : Cc(cccc1)c1C(c(cc1)ccc1SC)=O |
InChI : InChI=1S/C15H14OS/c1-11-5-3-4-6-14(11)15(16)12-7-9-13(17-2)10-8-12/h3-10H,1-2H3 |
InChIK : MSILRDAZLIPHLF-UHFFFAOYSA-N |
CanonicalSyTyLFy : be5e20bfd1baf160 |
TotalMolweight : 242.341 |
Molweight : 242.341 |
MonoisotopicMass : 242.076535 |
CLogP : 3.6107 |
CLogS : -4.908 |
H Acceptors : 1 |
TotalSurfaceArea : 192.78 |
Relative PSA : 0.15837 |
PolarSurfaceArea : 42.37 |
Druglikeness : -0.82053 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64706 |
Molecula Flexibility : 0.56098 |
Molecular Complexity : 0.68273 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |