Chemical : (2,4,6-Tri-tert-butylphenyl)-lambda~5~-phosphanedithione
Casrn : 88001-79-0 |
MolName : (2,4,6-Tri-tert-butylphenyl)-lambda~5~-phosphanedithione |
MolecularFormula : C18H29PS2 |
Smiles : CC(C)(C)c(cc1C(C)(C)C)cc(C(C)(C)C)c1P(=S)=S |
InChI : InChI=1S/C18H29PS2/c1-16(2,3)12-10-13(17(4,5)6)15(19(20)21)14(11-12)18(7,8)9/h10-11H,1-9H3 |
InChIK : INUBJZRXYDYRDE-UHFFFAOYSA-N |
CanonicalSyTyLFy : 50f6c951dbf88237 |
TotalMolweight : 340.534 |
Molweight : 340.534 |
MonoisotopicMass : 340.144827 |
CLogP : 7.2566 |
CLogS : -6.557 |
TotalSurfaceArea : 264.08 |
Relative PSA : 0.21206 |
PolarSurfaceArea : 64.18 |
Druglikeness : -11.158 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : low |
Nasty Functions : |
Shape Index : 0.38095 |
Molecula Flexibility : 0.56961 |
Molecular Complexity : 0.73114 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 15 |
Symmetricatoms : 11 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |