Chemical : (1,4-Dithiaspiro[4.11]hexadecan-2-yl)methyl hydrogen carbonimidate
Casrn : 35801-66-2 |
MolName : (1,4-Dithiaspiro[4.11]hexadecan-2-yl)methyl hydrogen carbonimidate |
MolecularFormula : C16H29NO2S2 |
Smiles : N=C(O)OCC1SC2(CCCCCCCCCCC2)SC1 |
InChI : InChI=1S/C16H29NO2S2/c17-15(18)19-12-14-13-20-16(21-14)10-8-6-4-2-1-3-5-7-9-11-16/h14H,1-13H2,(H2,17,18)/t14-/m0/s1 |
InChIK : KSNABPFNWOAKTM-AWEZNQCLSA-N |
CanonicalSyTyLFy : affd437271501e13 |
TotalMolweight : 331.543 |
Molweight : 331.543 |
MonoisotopicMass : 331.163969 |
CLogP : 5.4466 |
CLogS : -4.074 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 259.93 |
Relative PSA : 0.28346 |
PolarSurfaceArea : 103.91 |
Druglikeness : -5.7885 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61905 |
Molecula Flexibility : 0.35779 |
Molecular Complexity : 0.65353 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 1 |
Sp3Atoms : 19 |
Symmetricatoms : 5 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
2 Click to Load Molecule - (1,4-Dithiaspiro[4.11]hexadecan-2-yl)methyl hydrogen carbonimidate
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