Chemical : (1,1,3-Trioxo-1,3-dihydro-2H-1lambda~6~,2-benzothiazol-2-yl)acetonitrile
Casrn : 52188-12-2 |
MolName : (1,1,3-Trioxo-1,3-dihydro-2H-1lambda~6~,2-benzothiazol-2-yl)acetonitrile |
MolecularFormula : C9H6N2O3S |
Smiles : N#CCN(C(c1c2cccc1)=O)S2(=O)=O |
InChI : InChI=1S/C9H6N2O3S/c10-5-6-11-9(12)7-3-1-2-4-8(7)15(11,13)14/h1-4H,6H2 |
InChIK : XOOUGZKBOROESV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 97d955315ac72e5 |
TotalMolweight : 222.224 |
Molweight : 222.224 |
MonoisotopicMass : 222.009913 |
CLogP : 0.4355 |
CLogS : -1.569 |
H Acceptors : 5 |
TotalSurfaceArea : 151.86 |
Relative PSA : 0.38674 |
PolarSurfaceArea : 86.62 |
Druglikeness : -1.5402 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.20863 |
Molecular Complexity : 0.81905 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 1 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
2 Click to Load Molecule - (1,1,3-Trioxo-1,3-dihydro-2H-1lambda~6~,2-benzothiazol-2-yl)acetonitrile
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