Chemical : (1-Methylethylidene)di-4,1-cyclohexanediyl bis(mercaptoacetate)
Casrn : 24293-41-2 |
MolName : (1-Methylethylidene)di-4,1-cyclohexanediyl bis(mercaptoacetate) |
MolecularFormula : C19H32O4S2 |
Smiles : CC(C)(C(CC1)CCC1OC(CS)=O)C(CC1)CCC1OC(CS)=O |
InChI : InChI=1S/C19H32O4S2/c1-19(2,13-3-7-15(8-4-13)22-17(20)11-24)14-5-9-16(10-6-14)23-18(21)12-25/h13-16,24-25H,3-12H2,1-2H3 |
InChIK : ZTFAPZCGOKGJRX-UHFFFAOYSA-N |
CanonicalSyTyLFy : 47917b69c005ccb3 |
TotalMolweight : 388.591 |
Molweight : 388.591 |
MonoisotopicMass : 388.1742 |
CLogP : 4.0345 |
CLogS : -5.579 |
H Acceptors : 4 |
TotalSurfaceArea : 296.25 |
Relative PSA : 0.30819 |
PolarSurfaceArea : 130.2 |
Druglikeness : -6.7735 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.68 |
Molecula Flexibility : 0.57335 |
Molecular Complexity : 0.70285 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 8 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 21 |
Symmetricatoms : 14 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |