Chemical : (2-Methylprop-1-ene-1-sulfonyl)benzene
Casrn : 54897-35-7 |
MolName : (2-Methylprop-1-ene-1-sulfonyl)benzene |
MolecularFormula : C10H12O2S |
Smiles : CC(C)=CS(c1ccccc1)(=O)=O |
InChI : InChI=1S/C10H12O2S/c1-9(2)8-13(11,12)10-6-4-3-5-7-10/h3-8H,1-2H3 |
InChIK : ZQWVEGQLGDSMEA-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4c235a5637932448 |
TotalMolweight : 196.269 |
Molweight : 196.269 |
MonoisotopicMass : 196.0558 |
CLogP : 1.9279 |
CLogS : -2.605 |
H Acceptors : 2 |
TotalSurfaceArea : 151.07 |
Relative PSA : 0.18918 |
PolarSurfaceArea : 42.52 |
Druglikeness : -12.031 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.5003 |
Molecular Complexity : 0.62294 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |