Chemical : (2E)-1-(1,4-Dithia-7-azaspiro[4.4]nonan-7-yl)-2-(methoxyimino)ethan-1-one
Casrn : 1202860-00-1 |
MolName : (2E)-1-(1,4-Dithia-7-azaspiro[4.4]nonan-7-yl)-2-(methoxyimino)ethan-1-one |
MolecularFormula : C9H14N2O2S2 |
Smiles : CO/N=C/C(N(CC1)CC11SCCS1)=O |
InChI : InChI=1S/C9H14N2O2S2/c1-13-10-6-8(12)11-3-2-9(7-11)14-4-5-15-9/h6H,2-5,7H2,1H3 |
InChIK : QSQKZQQWTQCYJQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2.94544E+15 |
TotalMolweight : 246.354 |
Molweight : 246.354 |
MonoisotopicMass : 246.049668 |
CLogP : 0.8977 |
CLogS : -1.7 |
H Acceptors : 4 |
TotalSurfaceArea : 175.76 |
Relative PSA : 0.41579 |
PolarSurfaceArea : 92.5 |
Druglikeness : 2.3993 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.39392 |
Molecular Complexity : 0.71096 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 10 |
Symmetricatoms : 2 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
2 Click to Load Molecule - (2E)-1-(1,4-Dithia-7-azaspiro[4.4]nonan-7-yl)-2-(methoxyimino)ethan-1-one
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