Chemical : (2-Carboxyethyl)dimethylsulfonium Chloride
Casrn : 4337-33-1 |
MolName : (2-Carboxyethyl)dimethylsulfonium Chloride |
MolecularFormula : Cl.C5H11O2S |
Smiles : C[S+](C)CCC(O)=O.[Cl-] |
InChI : InChI=1S/C5H10O2S.ClH/c1-8(2)4-3-5(6)7;/h3-4H2,1-2H3;1H |
InChIK : RRUMKKGRKSSZKY-UHFFFAOYSA-N |
CanonicalSyTyLFy : b5a2a7dec403bbdd |
TotalMolweight : 170.659 |
Molweight : 135.206 |
MonoisotopicMass : 135.047975 |
CLogP : 0.0936 |
CLogS : -1.803 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 96.39 |
Relative PSA : 0.27119 |
PolarSurfaceArea : 37.3 |
Druglikeness : -2.9308 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.75 |
Molecula Flexibility : 0.8489 |
Molecular Complexity : 0.59725 |
Fragments : 2 |
Non HAtoms : 8 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 3 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |