Chemical : Potassium O-isooctyl dithiocarbonate
Casrn : 85650-89-1 |
MolName : Potassium O-isooctyl dithiocarbonate |
MolecularFormula : K.C9H17OS2 |
Smiles : CC(C)CCCCCOC([S-])=S.[K+] |
InChI : InChI=1S/C9H18OS2.K/c1-8(2)6-4-3-5-7-10-9(11)12;/h8H,3-7H2,1-2H3,(H,11,12);/q;+1/p-1 |
InChIK : BPGJJRCXTBPLGR-UHFFFAOYSA-M |
CanonicalSyTyLFy : cafcad1fc7cb57c5 |
TotalMolweight : 244.463 |
Molweight : 205.365 |
MonoisotopicMass : 205.07208 |
CLogP : 3.9028 |
CLogS : -3.838 |
H Acceptors : 1 |
TotalSurfaceArea : 155.28 |
Relative PSA : 0.24472 |
PolarSurfaceArea : 41.32 |
Druglikeness : -12.059 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.83333 |
Molecula Flexibility : 0.63448 |
Molecular Complexity : 0.41589 |
Fragments : 2 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 7 |
Sp3Atoms : 11 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |