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

C6H8O4SCAS 67488-50-0176.19 g/mol

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AlkeneEsterSulfone

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 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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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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

Methyl cyclopent-1-ene-1-carboxylate25662-28-646 % similar Methyl 1-cyclohexene-1-carboxylate18448-47-044 % similar 3-Methyl-2,5-dihydrothiophene 1,1-dioxide1193-10-842 % similar Arecoline63-75-240 % similar Dimethyl oxalate553-90-239 % similar Arecoline hydrobromide300-08-337 % similar 1,3-Dimethyl 2-(methoxymethylene)propanedioate22398-14-734 % similar Methyl pyruvate600-22-633 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

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