4,7-Dibromo-5,6-bis(octyloxy)-2,1,3-benzothiadiazole

C₂₂H₃₄Br₂N₂O₂SCAS 1192352-08-1550.39 g/mol

Open in Covalent MOL file

Aryl halide Ether

Properties

Molecular formula: C₂₂H₃₄Br₂N₂O₂S
Molar mass: 550.39 g/mol
Exact mass: 548.0708 Da
logP: 8.69Crippen estimate
Polar surface area: 44.2 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 16

Identifiers

CAS number

1192352-08-1

SMILES

CCCCCCCCOC1=C(C2=NSN=C2C(=C1OCCCCCCCC)Br)Br

InChIKey

VGCVJZVDAAWTFC-UHFFFAOYSA-N

InChI

InChI=1S/C22H34Br2N2O2S/c1-3-5-7-9-11-13-15-27-21-17(23)19-20(26-29-25-19)18(24)22(21)28-16-14-12-10-8-6-4-2/h3-16H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4,7-Dibromo-5,6-bis(octyloxy)-2,1,3-benzothiadiazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Bromo-4-(hexyloxy)benzene30752-19-341 % similar 4-(Octyloxy)benzenamine39905-45-838 % similar 4-(Hexyloxy)aniline39905-57-238 % similar Dibutyl squarate2892-62-837 % similar Xanomeline131986-45-336 % similar 4,7-Dibromo-5,6-difluoro-2,1,3-benzothiadiazole1295502-53-236 % similar Octyl ether629-82-335 % similar 4-(Heptyloxy)phenol13037-86-035 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook