Chemical : (2R,4R,5S)-2-Chloro-3,4-dimethyl-5-phenyl-1,3,2lambda~5~-oxazaphospholidine-2-thione
Casrn : 28080-20-8 |
MolName : (2R,4R,5S)-2-Chloro-3,4-dimethyl-5-phenyl-1,3,2lambda~5~-oxazaphospholidine-2-thione |
MolecularFormula : C10H13NOClPS |
Smiles : C[C@H]([C@H](c1ccccc1)O1)N(C)[P@]1(Cl)=S |
InChI : InChI=1S/C10H13ClNOPS/c1-8-10(9-6-4-3-5-7-9)13-14(11,15)12(8)2/h3-8,10H,1-2H3/t8-,10-,14-/m0/s1 |
InChIK : AYEYHZBPPMGEKL-BXGCZWRVSA-N |
CanonicalSyTyLFy : 32f68335c8d7c3cf |
TotalMolweight : 261.712 |
Molweight : 261.712 |
MonoisotopicMass : 261.014398 |
CLogP : 2.1804 |
CLogS : -3.611 |
H Acceptors : 2 |
TotalSurfaceArea : 183.73 |
Relative PSA : 0.24781 |
PolarSurfaceArea : 54.37 |
Druglikeness : -10.178 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : acyl-halogenide type; Cl,Br,I on |
Shape Index : 0.53333 |
Molecula Flexibility : 0.3516 |
Molecular Complexity : 0.73369 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 3 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
2 Click to Load Molecule - (2R,4R,5S)-2-Chloro-3,4-dimethyl-5-phenyl-1,3,2lambda~5~-oxazaphospholidine-2-thione
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