Chemical : (2S)-2,3,3-Trimethylbutanoyl chloride
Casrn : 87569-05-9 |
MolName : (2S)-2,3,3-Trimethylbutanoyl chloride |
MolecularFormula : C7H13OCl |
Smiles : C[C@@H](C(C)(C)C)C(Cl)=O |
InChI : InChI=1S/C7H13ClO/c1-5(6(8)9)7(2,3)4/h5H,1-4H3/t5-/m1/s1 |
InChIK : SXJYIEBMAQEWPK-RXMQYKEDSA-N |
CanonicalSyTyLFy : 12ac8d324717db75 |
TotalMolweight : 148.632 |
Molweight : 148.632 |
MonoisotopicMass : 148.065492 |
CLogP : 1.994 |
CLogS : -1.572 |
H Acceptors : 1 |
TotalSurfaceArea : 118.62 |
Relative PSA : 0.10993 |
PolarSurfaceArea : 17.07 |
Druglikeness : -17.23 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : acyl-halogenide type |
Shape Index : 0.55556 |
Molecula Flexibility : 0.76253 |
Molecular Complexity : 0.54931 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |