Chemical : (2H-1,3-Benzodithiol-2-ylidene)acetaldehyde
Casrn : 87815-67-6 |
MolName : (2H-1,3-Benzodithiol-2-ylidene)acetaldehyde |
MolecularFormula : C9H6OS2 |
Smiles : O=CC=C1Sc(cccc2)c2S1 |
InChI : InChI=1S/C9H6OS2/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-6H |
InChIK : AIORDKJCANCDQK-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8babe6a10fbc75b9 |
TotalMolweight : 194.278 |
Molweight : 194.278 |
MonoisotopicMass : 193.986005 |
CLogP : 1.777 |
CLogS : -3.477 |
H Acceptors : 1 |
TotalSurfaceArea : 138.99 |
Relative PSA : 0.34549 |
PolarSurfaceArea : 67.67 |
Druglikeness : -4.7642 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : polar activated DB |
Shape Index : 0.66667 |
Molecula Flexibility : 0.010226 |
Molecular Complexity : 0.67674 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |