2,5-Dihydro-3-thiophenecarboxylic acid methyl ester 1,1-dioxide

C₆H₈O₄SCAS 67488-50-0176.19 g/mol

Open in Covalent MOL file

Alkene Ester Sulfone

Properties

Molecular formula: C₆H₈O₄S
Molar mass: 176.19 g/mol
Exact mass: 176.0143 Da
Melting point: 57–58 °C
logP: -0.49Crippen estimate
Polar surface area: 60.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Identifiers

CAS number

67488-50-0

SMILES

COC(=O)C1=CCS(=O)(=O)C1

InChIKey

YHHZABJZHHCDNW-UHFFFAOYSA-N

InChI

InChI=1S/C6H8O4S/c1-10-6(7)5-2-3-11(8,9)4-5/h2H,3-4H2,1H3

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

Names and synonyms

2 names

3-Thiophenecarboxylic acid, 2,5-dihydro-, methyl ester, 1,1-dioxide
NSC 640439

Work with 2,5-Dihydro-3-thiophenecarboxylic acid methyl ester 1,1-dioxide

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

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

Elsewhere

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