Chemical : (2,4-Dichlorophenyl)(phenyl)methanethione
Casrn : 98203-32-8 |
MolName : (2,4-Dichlorophenyl)(phenyl)methanethione |
MolecularFormula : C13H8Cl2S |
Smiles : S=C(c1ccccc1)c(ccc(Cl)c1)c1Cl |
InChI : InChI=1S/C13H8Cl2S/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8H |
InChIK : IYAXXDGURMNQPI-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7fa270225bdb1da5 |
TotalMolweight : 267.179 |
Molweight : 267.179 |
MonoisotopicMass : 265.972374 |
CLogP : 4.3274 |
CLogS : -5.359 |
TotalSurfaceArea : 196.57 |
Relative PSA : 0.14244 |
PolarSurfaceArea : 32.09 |
Druglikeness : -1.7576 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.625 |
Molecula Flexibility : 0.47879 |
Molecular Complexity : 0.68976 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |