Chemical : (2-Amino-5-methylthiophen-3-yl)(2-chlorophenyl)methanone
Casrn : 50508-57-1 |
MolName : (2-Amino-5-methylthiophen-3-yl)(2-chlorophenyl)methanone |
MolecularFormula : C12H10NOClS |
Smiles : Cc1cc(C(c(cccc2)c2Cl)=O)c(N)s1 |
InChI : InChI=1S/C12H10ClNOS/c1-7-6-9(12(14)16-7)11(15)8-4-2-3-5-10(8)13/h2-6H,14H2,1H3 |
InChIK : OFXVJJAAUSIJII-UHFFFAOYSA-N |
CanonicalSyTyLFy : 43e668102b54fc43 |
TotalMolweight : 251.736 |
Molweight : 251.736 |
MonoisotopicMass : 251.017161 |
CLogP : 3.1184 |
CLogS : -5.032 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 182.91 |
Relative PSA : 0.26609 |
PolarSurfaceArea : 71.33 |
Druglikeness : 1.5128 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.37176 |
Molecular Complexity : 0.7659 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |