Chemical : (1,4-Diethoxy-4-oxo-3-{[oxo(oxo-lambda~4~-sulfanylidene)-lambda~5~-phosphanyl]sulfanyl}butylidene)oxidanium
Casrn : 68906-22-9 |
MolName : (1,4-Diethoxy-4-oxo-3-{[oxo(oxo-lambda~4~-sulfanylidene)-lambda~5~-phosphanyl]sulfanyl}butylidene)oxidanium |
MolecularFormula : C8H14O6PS2 |
Smiles : CCOC(CC(C(OCC)=O)SP(=O)=S=O)=[OH+] |
InChI : InChI=1S/C8H14O6PS2/c1-3-13-7(9)5-6(8(10)14-4-2)16-15(11)17-12/h6,15H,3-5H2,1-2H3/p+1 |
InChIK : WWUBDBGVZDCFNB-UHFFFAOYSA-O |
CanonicalSyTyLFy : e9ffb427e0b399a2 |
TotalMolweight : 301.299 |
Molweight : 301.299 |
MonoisotopicMass : 300.996942 |
CLogP : 0.3028 |
CLogS : -1.289 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 171.08 |
Relative PSA : 0.4478 |
PolarSurfaceArea : 94.97 |
Druglikeness : -12.541 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.75069 |
Molecular Complexity : 0.62421 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 2 |
Rotatable Bond : 9 |
Sp3Atoms : 11 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
2 Click to Load Molecule - (1,4-Diethoxy-4-oxo-3-{[oxo(oxo-lambda~4~-sulfanylidene)-lambda~5~-phosphanyl]sulfanyl}butylidene)oxidanium
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