Chemical : Potassium O-pentan-2-yl carbonodithioate
Casrn : 71316-26-2 |
MolName : Potassium O-pentan-2-yl carbonodithioate |
MolecularFormula : K.C6H11OS2 |
Smiles : CCCC(C)OC([S-])=S.[K+] |
InChI : InChI=1S/C6H12OS2.K/c1-3-4-5(2)7-6(8)9;/h5H,3-4H2,1-2H3,(H,8,9);/q;+1/p-1/t5-;/m0./s1 |
InChIK : MPKDOJKIBYZQDA-JEDNCBNOSA-M |
CanonicalSyTyLFy : e9fee54ea842bc39 |
TotalMolweight : 202.382 |
Molweight : 163.284 |
MonoisotopicMass : 163.02513 |
CLogP : 2.6806 |
CLogS : -3.246 |
H Acceptors : 1 |
TotalSurfaceArea : 114 |
Relative PSA : 0.33333 |
PolarSurfaceArea : 41.32 |
Druglikeness : -2.3536 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.77778 |
Molecula Flexibility : 0.61598 |
Molecular Complexity : 0.51986 |
Fragments : 2 |
Non HAtoms : 9 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Sp3Atoms : 8 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |