Chemical : (2-(3,4-Dihydroxyphenyl)ethyl)dimethylsulfonium
Casrn : 80263-71-4 |
MolName : (2-(3,4-Dihydroxyphenyl)ethyl)dimethylsulfonium |
MolecularFormula : C10H15O2S |
Smiles : C[S+](C)CCc(cc1)cc(O)c1O |
InChI : InChI=1S/C10H14O2S/c1-13(2)6-5-8-3-4-9(11)10(12)7-8/h3-4,7H,5-6H2,1-2H3,(H-,11,12)/p+1 |
InChIK : QYURSGKFIBDTMW-UHFFFAOYSA-O |
CanonicalSyTyLFy : 4f2d5965c4fa825e |
TotalMolweight : 199.293 |
Molweight : 199.293 |
MonoisotopicMass : 199.079275 |
CLogP : 1.666 |
CLogS : -2.601 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 144.75 |
Relative PSA : 0.181 |
PolarSurfaceArea : 40.46 |
Druglikeness : -3.4467 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.69231 |
Molecula Flexibility : 0.61888 |
Molecular Complexity : 0.60182 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |