Chemical : (2E)-3-(4-Methoxybenzene-1-sulfonyl)prop-2-enenitrile
Casrn : 64326-50-7 |
MolName : (2E)-3-(4-Methoxybenzene-1-sulfonyl)prop-2-enenitrile |
MolecularFormula : C10H9NO3S |
Smiles : COc(cc1)ccc1S(/C=C/C#N)(=O)=O |
InChI : InChI=1S/C10H9NO3S/c1-14-9-3-5-10(6-4-9)15(12,13)8-2-7-11/h2-6,8H,1H3 |
InChIK : ASAZBZQZHGGIJI-UHFFFAOYSA-N |
CanonicalSyTyLFy : fe09ce2cc846845c |
TotalMolweight : 223.251 |
Molweight : 223.251 |
MonoisotopicMass : 223.030314 |
CLogP : 0.4971 |
CLogS : -2.647 |
H Acceptors : 4 |
TotalSurfaceArea : 172.31 |
Relative PSA : 0.30259 |
PolarSurfaceArea : 75.54 |
Druglikeness : -5.047 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.73333 |
Molecula Flexibility : 0.48879 |
Molecular Complexity : 0.59634 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |