Chemical : 2-Bromo-5-(diethoxymethyl)-3-methylthiophene
Casrn : 1000018-59-6 |
MolName : 2-Bromo-5-(diethoxymethyl)-3-methylthiophene |
MolecularFormula : C10H15O2BrS |
Smiles : CCOC(c(s1)cc(C)c1Br)OCC |
InChI : InChI=1S/C10H15BrO2S/c1-4-12-10(13-5-2)8-6-7(3)9(11)14-8/h6,10H,4-5H2,1-3H3 |
InChIK : XIHFWFIXJSZBPH-UHFFFAOYSA-N |
CanonicalSyTyLFy : ecc66c54aabdb143 |
TotalMolweight : 279.197 |
Molweight : 279.197 |
MonoisotopicMass : 277.997611 |
CLogP : 3.7639 |
CLogS : -3.242 |
H Acceptors : 2 |
TotalSurfaceArea : 184.63 |
Relative PSA : 0.2186 |
PolarSurfaceArea : 46.7 |
Druglikeness : -14.078 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.51931 |
Molecular Complexity : 0.59413 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 8 |
Symmetricatoms : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |