Chemical : (2R)-2-{[2-(Methylsulfanyl)phenoxy]methyl}oxirane
Casrn : 849465-12-9 |
MolName : (2R)-2-{[2-(Methylsulfanyl)phenoxy]methyl}oxirane |
MolecularFormula : C10H12O2S |
Smiles : CSc(cccc1)c1OC[C@@H]1OC1 |
InChI : InChI=1S/C10H12O2S/c1-13-10-5-3-2-4-9(10)12-7-8-6-11-8/h2-5,8H,6-7H2,1H3/t8-/m1/s1 |
InChIK : BVPTWWOAYRPTPY-MRVPVSSYSA-N |
CanonicalSyTyLFy : e80492e3b01a9b20 |
TotalMolweight : 196.269 |
Molweight : 196.269 |
MonoisotopicMass : 196.0558 |
CLogP : 1.6826 |
CLogS : -2.627 |
H Acceptors : 2 |
TotalSurfaceArea : 157.18 |
Relative PSA : 0.28719 |
PolarSurfaceArea : 47.06 |
Druglikeness : -6.79 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.61538 |
Molecula Flexibility : 0.2005 |
Molecular Complexity : 0.59852 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |