Chemical : 1-Ethyl-2-methylthieno[3,2-d][1,3]thiazol-1-ium iodide
Casrn : 25006-82-0 |
MolName : 1-Ethyl-2-methylthieno[3,2-d][1,3]thiazol-1-ium iodide |
MolecularFormula : I.C8H10NS2 |
Smiles : CC[n+]1c(C)sc2c1ccs2.[I-] |
InChI : InChI=1S/C8H10NS2.HI/c1-3-9-6(2)11-8-7(9)4-5-10-8;/h4-5H,3H2,1-2H3;1H/q+1;/p-1 |
InChIK : CVPAHJMOHWRYEQ-UHFFFAOYSA-M |
CanonicalSyTyLFy : 5deecffb1a5802f1 |
TotalMolweight : 311.206 |
Molweight : 184.306 |
MonoisotopicMass : 184.025464 |
CLogP : -2.4929 |
CLogS : -2.841 |
H Acceptors : 1 |
TotalSurfaceArea : 135.32 |
Relative PSA : 0.32131 |
PolarSurfaceArea : 60.36 |
Druglikeness : -0.33347 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.54545 |
Molecula Flexibility : 0.19857 |
Molecular Complexity : 0.78642 |
Fragments : 2 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 8 |
Sp3Atoms : 3 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |