Methyl tetrahydro-3-oxo-2-thiophenecarboxylate

C₆H₈O₃SCAS 2689-69-2160.19 g/mol

Open in Covalent MOL file

Ester Ketone Sulfide

Properties

Molecular formula: C₆H₈O₃S
Molar mass: 160.19 g/mol
Exact mass: 160.0194 Da
Boiling point: 122–124 °C (at 2.4 Torr)
logP: 0.23Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Identifiers

CAS number

2689-69-2

SMILES

COC(=O)C1SCCC1=O

InChIKey

TUSSXVYKOOVOID-UHFFFAOYSA-N

InChI

InChI=1S/C6H8O3S/c1-9-6(8)5-4(7)2-3-10-5/h5H,2-3H2,1H3

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Names and synonyms

3 names

2-Thiophenecarboxylic acid, tetrahydro-3-oxo-, methyl ester
Methyl 3-oxo-2,3,4,5-tetrahydrothiophene-2-carboxylate
Methyl 3-oxotetrahydrothiophene-2-carboxylate

Work with Methyl tetrahydro-3-oxo-2-thiophenecarboxylate

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 4-oxotetrahydro-2H-thiopyran-3-carboxylate4160-61-654 % similar Dimethyl succinylsuccinate6289-46-947 % similar Methyl 2-oxocyclopentanecarboxylate10472-24-946 % similar Methyl 2-cyclohexanonecarboxylate41302-34-544 % similar Dihydro-2-methyl-3(2H)-thiophenone13679-85-144 % similar Methyl cyclopropanecarboxylate2868-37-342 % similar 1,4-Dimethyl trans-1,4-cyclohexanedicarboxylate3399-22-242 % similar Dimethyl 1,4-cyclohexanedicarboxylate94-60-042 % similar

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

Same formula

Methyl tetrahydro-4-oxo-3-thiophenecarboxylate2689-68-1

Elsewhere

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