Chemical : (2R,3R)-1,4-Bis(butylsulfanyl)butane-2,3-diol
Casrn : 479666-02-9 |
MolName : (2R,3R)-1,4-Bis(butylsulfanyl)butane-2,3-diol |
MolecularFormula : C12H26O2S2 |
Smiles : CCCCSC[C@@H]([C@H](CSCCCC)O)O |
InChI : InChI=1S/C12H26O2S2/c1-3-5-7-15-9-11(13)12(14)10-16-8-6-4-2/h11-14H,3-10H2,1-2H3/t11-,12-/m0/s1 |
InChIK : ZKJMCVWYCKTKRY-RYUDHWBXSA-N |
CanonicalSyTyLFy : 294c8ee462bc5783 |
TotalMolweight : 266.468 |
Molweight : 266.468 |
MonoisotopicMass : 266.13742 |
CLogP : 2.9524 |
CLogS : -3.02 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 220.78 |
Relative PSA : 0.27711 |
PolarSurfaceArea : 91.06 |
Druglikeness : -2.6325 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.875 |
Molecula Flexibility : 0.749 |
Molecular Complexity : 0.44158 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 11 |
Sp3Atoms : 16 |
Symmetricatoms : 8 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |