Chemical : Potassium O-cyclododecyl carbonodithioate
Casrn : 93923-76-3 |
MolName : Potassium O-cyclododecyl carbonodithioate |
MolecularFormula : K.C13H23OS2 |
Smiles : [S-]C(OC1CCCCCCCCCCC1)=S.[K+] |
InChI : InChI=1S/C13H24OS2.K/c15-13(16)14-12-10-8-6-4-2-1-3-5-7-9-11-12;/h12H,1-11H2,(H,15,16);/q;+1/p-1 |
InChIK : GZFXPNIHXINOKX-UHFFFAOYSA-M |
CanonicalSyTyLFy : 5f66fc2c12bf1794 |
TotalMolweight : 298.555 |
Molweight : 259.457 |
MonoisotopicMass : 259.11903 |
CLogP : 5.793 |
CLogS : -5.222 |
H Acceptors : 1 |
TotalSurfaceArea : 199.82 |
Relative PSA : 0.19017 |
PolarSurfaceArea : 41.32 |
Druglikeness : -6.2088 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.625 |
Molecula Flexibility : 0.37694 |
Molecular Complexity : 0.45401 |
Fragments : 2 |
Non HAtoms : 16 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Sp3Atoms : 15 |
Symmetricatoms : 5 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |