Chemical : 1,3-Benzodithiol-1-ium iodide
Casrn : 62432-95-5 |
MolName : 1,3-Benzodithiol-1-ium iodide |
MolecularFormula : I.C7H5S2 |
Smiles : c1[s+]c(cccc2)c2s1.[I-] |
InChI : InChI=1S/C7H5S2.HI/c1-2-4-7-6(3-1)8-5-9-7;/h1-5H;1H/q+1;/p-1 |
InChIK : HJJALJLXPNYELG-UHFFFAOYSA-M |
CanonicalSyTyLFy : 22c2b4892fb1a630 |
TotalMolweight : 280.149 |
Molweight : 153.249 |
MonoisotopicMass : 152.983265 |
CLogP : 1.8056 |
CLogS : -3.892 |
TotalSurfaceArea : 91.59 |
Relative PSA : 0.2223 |
PolarSurfaceArea : 28.24 |
Druglikeness : -1.295 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55556 |
Molecular Complexity : 0.6993 |
Fragments : 2 |
Non HAtoms : 9 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |