5,5''-Dibromo-[2,2':5',2"]terthiohene

C₁₂H₆Br₂S₃CAS 98057-08-0406.17 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₁₂H₆Br₂S₃
Molar mass: 406.17 g/mol
Exact mass: 403.7998 Da
logP: 6.73Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

98057-08-0

SMILES

C1=C(SC(=C1)C2=CC=C(S2)Br)C3=CC=C(S3)Br

InChIKey

KXFPYYJGYVYXIB-UHFFFAOYSA-N

InChI

InChI=1S/C12H6Br2S3/c13-11-5-3-9(16-11)7-1-2-8(15-7)10-4-6-12(14)17-10/h1-6H

Weigh it out

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

Work with 5,5''-Dibromo-[2,2':5',2"]terthiohene

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

5,5'-Dibromo-2,2'-bithiophene4805-22-594 % similar 2,5-Dibromothiophene3141-27-365 % similar 2-Bromo-5-phenylthiophene29488-24-261 % similar 5'-Bromo(2,2'-bithiophene)-5-carbaldehyde110046-60-158 % similar 4,7-Bis(2-bromo-5-thienyl)-2,1,3-benzothiadiazole288071-87-452 % similar 2-(5-Bromo-2-thienyl)pyridine123784-07-650 % similar 2-Bromo-5-chlorothiophene2873-18-948 % similar 2-Bromo-5-methylthiophene765-58-248 % similar

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

Elsewhere

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