Methyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate

C₇H₁₀O₃SCAS 4160-61-6174.21 g/mol

Open in Covalent MOL file

Ester Ketone Sulfide

Properties

Molecular formula: C₇H₁₀O₃S
Molar mass: 174.21 g/mol
Exact mass: 174.0351 Da
Density: 1.2562 g/mL (at 20 °C)
Boiling point: 120 °C (at 5 Torr)
logP: 0.48Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Identifiers

CAS number

4160-61-6

SMILES

COC(=O)C1CSCCC1=O

InChIKey

MCUXKFHPGMEIIW-UHFFFAOYSA-N

InChI

InChI=1S/C7H10O3S/c1-10-7(9)5-4-11-3-2-6(5)8/h5H,2-4H2,1H3

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Names and synonyms

8 names

2H-Thiopyran-3-carboxylic acid, tetrahydro-4-oxo-, methyl ester
Thiopyran-3-carboxylic acid, tetrahydro-4-oxo-, methyl ester
Methyl tetrahydrothiopyran-4-one-3-carboxylate
3-Carbomethoxytetrahydro-1,4-thiapyrone
3-(Carbomethoxy)tetrahydrothiopyran-4-one
3-Methoxycarbonyl-4-thianone
Methyl 4-oxo-tetrahydrothiopyran-3-carboxylate
Methyl 4-oxo-3,4,5,6-tetrahydro-2H-thiopyran-3-carboxylate

Work with Methyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate

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

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

Elsewhere

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