Methyl tetrahydro-4-oxo-3-thiophenecarboxylate

C₆H₈O₃SCAS 2689-68-1160.19 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
Melting point: 37–38 °C
Boiling point: 128.5–129.5 °C (at 20 Torr)
logP: 0.09Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Identifiers

CAS number

2689-68-1

SMILES

COC(=O)C1CSCC1=O

InChIKey

LEAKUJFYXNILRB-UHFFFAOYSA-N

InChI

InChI=1S/C6H8O3S/c1-9-6(8)4-2-10-3-5(4)7/h4H,2-3H2,1H3

Weigh it out

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

Names and synonyms

9 names

3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester
4-Carbomethoxy-3-thiophanone
Methyl 4-oxo-2,3,4,5-tetrahydrothiophene-3-carboxylate
Tetrahydro-4-oxo-3-thiophenecarboxylic acid methyl ester
4-Carbomethoxy-2,3,4,5-tetrahydro-3-thiophenone
Methyl 4-oxotetrahydrothiophene-3-carboxylate
Methyl 4-oxotetrahydrothienyl-3-carboxylate
NSC 127560
4-Oxotetrahydrothiophene-3-carboxylic acid methyl ester

Work with Methyl tetrahydro-4-oxo-3-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-carboxylate4160-61-669 % similar Dimethyl succinylsuccinate6289-46-957 % similar Methyl 2-oxocyclopentanecarboxylate10472-24-950 % similar Methyl 2-cyclohexanonecarboxylate41302-34-549 % similar 1,3-Dimethyl 2-ethylpropanedioate26717-67-948 % similar 1,3-Dimethyl 2-(2-methylpropyl)propanedioate39520-24-647 % similar Methyl isobutyrate547-63-743 % similar Dimethyl allylmalonate40637-56-743 % similar

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

Same formula

Methyl tetrahydro-3-oxo-2-thiophenecarboxylate2689-69-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook