Chemical : 5-Chloro-2,3-dimethyl-1,3-benzothiazol-3-ium iodide
Casrn : 2896-42-6 |
MolName : 5-Chloro-2,3-dimethyl-1,3-benzothiazol-3-ium iodide |
MolecularFormula : I.C9H9NClS |
Smiles : Cc1[n+](C)c(cc(cc2)Cl)c2s1.[I-] |
InChI : InChI=1S/C9H9ClNS.HI/c1-6-11(2)8-5-7(10)3-4-9(8)12-6;/h3-5H,1-2H3;1H/q+1;/p-1 |
InChIK : WBFLKOCWIMYELE-UHFFFAOYSA-M |
CanonicalSyTyLFy : fb020269786dc307 |
TotalMolweight : 325.596 |
Molweight : 198.696 |
MonoisotopicMass : 198.014421 |
CLogP : -1.3069 |
CLogS : -2.623 |
H Acceptors : 1 |
TotalSurfaceArea : 141.04 |
Relative PSA : 0.16393 |
PolarSurfaceArea : 32.12 |
Druglikeness : -0.49791 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.58333 |
Molecular Complexity : 0.7937 |
Fragments : 2 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 2 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |