Chemical : (2R,3R)-1-[(S)-Benzenesulfinyl]-2-(butylsulfanyl)hexan-3-ol
Casrn : 649748-80-1 |
MolName : (2R,3R)-1-[(S)-Benzenesulfinyl]-2-(butylsulfanyl)hexan-3-ol |
MolecularFormula : C16H26O2S2 |
Smiles : CCCCS[C@@H](C[S@](c1ccccc1)=O)[C@@H](CCC)O |
InChI : InChI=1S/C16H28O2S2/c1-3-5-12-19-16(15(17)9-4-2)13-20(18)14-10-7-6-8-11-14/h6-8,10-11,15-17H,3-5,9,12-13,20H2,1-2H3/t15-,16+/m1/s1 |
InChIK : ZWIDLLRNODKXNR-CVEARBPZSA-N |
CanonicalSyTyLFy : 9ab771b0ace6b602 |
TotalMolweight : 314.512 |
Molweight : 314.512 |
MonoisotopicMass : 314.13742 |
CLogP : 3.965 |
CLogS : -3.193 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 251.9 |
Relative PSA : 0.21163 |
PolarSurfaceArea : 81.81 |
Druglikeness : -1.6122 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.692 |
Molecular Complexity : 0.63799 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 3 |
Rotatable Bond : 10 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 13 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |