Chemical : (2,5-Dimethoxy-1,4-phenylene)dimethanethiol
Casrn : 50874-28-7 |
MolName : (2,5-Dimethoxy-1,4-phenylene)dimethanethiol |
MolecularFormula : C10H14O2S2 |
Smiles : COc(c(CS)c1)cc(CS)c1OC |
InChI : InChI=1S/C10H14O2S2/c1-11-9-3-8(6-14)10(12-2)4-7(9)5-13/h3-4,13-14H,5-6H2,1-2H3 |
InChIK : ZEDHECWYZXVVDM-UHFFFAOYSA-N |
CanonicalSyTyLFy : d09ab978d56d5a60 |
TotalMolweight : 230.351 |
Molweight : 230.351 |
MonoisotopicMass : 230.04352 |
CLogP : 1.9948 |
CLogS : -4.4 |
H Acceptors : 2 |
TotalSurfaceArea : 177.02 |
Relative PSA : 0.36843 |
PolarSurfaceArea : 96.06 |
Druglikeness : -6.0749 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.33757 |
Molecular Complexity : 0.69754 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 7 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |