Chemical : (2R)-Pentan-2-yl sulfamate
Casrn : 648918-49-4 |
MolName : (2R)-Pentan-2-yl sulfamate |
MolecularFormula : C5H13NO3S |
Smiles : CCC[C@@H](C)OS(N)(=O)=O |
InChI : InChI=1S/C5H13NO3S/c1-3-4-5(2)9-10(6,7)8/h5H,3-4H2,1-2H3,(H2,6,7,8)/t5-/m1/s1 |
InChIK : LGFIZIQBQXWJNW-RXMQYKEDSA-N |
CanonicalSyTyLFy : 3caa8f28d8b7b7eb |
TotalMolweight : 167.228 |
Molweight : 167.228 |
MonoisotopicMass : 167.061614 |
CLogP : 0.6971 |
CLogS : -1.542 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 125.14 |
Relative PSA : 0.43032 |
PolarSurfaceArea : 77.77 |
Druglikeness : -2.3942 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.7 |
Molecula Flexibility : 0.62479 |
Molecular Complexity : 0.62123 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Sp3Atoms : 7 |
Symmetricatoms : 1 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 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 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |