Chemical : 2-(1-Methoxyethyl)-N,N,N-trimethyl-1,1-dioxo-1lambda~6~-thietan-3-aminium iodide
Casrn : 17346-39-3 |
MolName : 2-(1-Methoxyethyl)-N,N,N-trimethyl-1,1-dioxo-1lambda~6~-thietan-3-aminium iodide |
MolecularFormula : I.C9H20NO3S |
Smiles : CC(C(C(C1)[N+](C)(C)C)S1(=O)=O)OC.[I-] |
InChI : InChI=1S/C9H20NO3S.HI/c1-7(13-5)9-8(10(2,3)4)6-14(9,11)12;/h7-9H,6H2,1-5H3;1H/q+1;/p-1 |
InChIK : KOXWFNZWQYSIAP-UHFFFAOYSA-M |
CanonicalSyTyLFy : ead0b8adb14923d4 |
TotalMolweight : 349.228 |
Molweight : 222.328 |
MonoisotopicMass : 222.116389 |
CLogP : -3.5191 |
CLogS : -0.011 |
H Acceptors : 4 |
TotalSurfaceArea : 157.02 |
Relative PSA : 0.19717 |
PolarSurfaceArea : 51.75 |
Druglikeness : -2.3751 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.5 |
Molecula Flexibility : 0.57651 |
Molecular Complexity : 0.70898 |
Fragments : 2 |
Non HAtoms : 14 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 3 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 12 |
Symmetricatoms : 3 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
2 Click to Load Molecule - 2-(1-Methoxyethyl)-N,N,N-trimethyl-1,1-dioxo-1lambda~6~-thietan-3-aminium iodide
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