Chemical : (1R,2R)-1-(1,3-Dithian-2-yl)propane-1,2,3-triol
Casrn : 218439-29-3 |
MolName : (1R,2R)-1-(1,3-Dithian-2-yl)propane-1,2,3-triol |
MolecularFormula : C7H14O3S2 |
Smiles : OC[C@H]([C@H](C1SCCCS1)O)O |
InChI : InChI=1S/C7H14O3S2/c8-4-5(9)6(10)7-11-2-1-3-12-7/h5-10H,1-4H2/t5-,6-/m1/s1 |
InChIK : OVAFLAQRXUIAPF-PHDIDXHHSA-N |
CanonicalSyTyLFy : 26281c665710dedc |
TotalMolweight : 210.317 |
Molweight : 210.317 |
MonoisotopicMass : 210.038435 |
CLogP : -0.4401 |
CLogS : -1.145 |
H Acceptors : 3 |
H Donors : 3 |
TotalSurfaceArea : 146.57 |
Relative PSA : 0.50679 |
PolarSurfaceArea : 111.29 |
Druglikeness : 0.28405 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.62469 |
Molecular Complexity : 0.61893 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 12 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |