4,6-Dihydrothieno[3,4-B]thiophene-2-carboxylic acid

C₇H₆O₂S₂CAS 7712-05-2186.24 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfide

Properties

Molecular formula: C₇H₆O₂S₂
Molar mass: 186.24 g/mol
Exact mass: 185.9809 Da
logP: 2.19Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

7712-05-2

SMILES

C1C2=C(CS1)SC(=C2)C(=O)O

InChIKey

RBINIIIGSUWMLQ-UHFFFAOYSA-N

InChI

InChI=1S/C7H6O2S2/c8-7(9)5-1-4-2-10-3-6(4)11-5/h1H,2-3H2,(H,8,9)

Weigh it out

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Work with 4,6-Dihydrothieno[3,4-B]thiophene-2-carboxylic acid

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

4,5,6,7-Tetrahydrobenzo[b]thiophene-2-carboxylic acid40133-07-160 % similar Dithieno[3,2-b:2′,3′-d]thiophene-2,6-dicarboxylic acid502764-53-644 % similar 2,5-Thiophenedicarboxylic acid4282-31-942 % similar 4,5-Dimethyl-2-thiophenecarboxylic acid40808-24-041 % similar 4,5-Dibromo-2-thiophenecarboxylic acid6324-10-341 % similar Thieno(3,2-b)thiophene-2-carboxylic acid1723-27-940 % similar Benzo[b]thiophene-2-carboxylic acid6314-28-940 % similar 5-Ethyl-thiophene-2-carboxylic acid23229-72-338 % similar

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

Elsewhere

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