Chemical : (2R,4S)-2,4-Dimethyl-1,3-dithiane
Casrn : 24347-78-2 |
MolName : (2R,4S)-2,4-Dimethyl-1,3-dithiane |
MolecularFormula : C6H12S2 |
Smiles : C[C@@H]1S[C@H](C)SCC1 |
InChI : InChI=1S/C6H12S2/c1-5-3-4-7-6(2)8-5/h5-6H,3-4H2,1-2H3/t5-,6+/m0/s1 |
InChIK : XRBWKNMCKYCXOI-NTSWFWBYSA-N |
CanonicalSyTyLFy : 58d57bade155ac98 |
TotalMolweight : 148.293 |
Molweight : 148.293 |
MonoisotopicMass : 148.03804 |
CLogP : 2.2935 |
CLogS : -2.106 |
TotalSurfaceArea : 112.02 |
Relative PSA : 0.31227 |
PolarSurfaceArea : 50.6 |
Druglikeness : 1.2275 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.625 |
Molecula Flexibility : 0.19784 |
Molecular Complexity : 0.62123 |
Fragments : 1 |
Non HAtoms : 8 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 8 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |