Chemical : (2S)-2-isocyanato-3-methylbutane
Casrn : 749261-38-9 |
MolName : (2S)-2-isocyanato-3-methylbutane |
MolecularFormula : C6H11NO |
Smiles : CC(C)[C@H](C)N=C=O |
InChI : InChI=1S/C6H11NO/c1-5(2)6(3)7-4-8/h5-6H,1-3H3/t6-/m0/s1 |
InChIK : UCSWKSXDJYECKQ-LURJTMIESA-N |
CanonicalSyTyLFy : ad186e29330c41ec |
TotalMolweight : 113.159 |
Molweight : 113.159 |
MonoisotopicMass : 113.084064 |
CLogP : 1.1979 |
CLogS : -1.794 |
H Acceptors : 2 |
TotalSurfaceArea : 105.6 |
Relative PSA : 0.23248 |
PolarSurfaceArea : 29.43 |
Druglikeness : -7.5299 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : low |
Nasty Functions : isocyanate type |
Shape Index : 0.75 |
Molecula Flexibility : 0.50432 |
Molecular Complexity : 0.59725 |
Fragments : 1 |
Non HAtoms : 8 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Sp3Atoms : 5 |
Symmetricatoms : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |