chempirical

2,4-Dioxo-4-thiophen-2-yl-butyric acid methyl ester

C9H8O4SCAS 57409-51-5212.22 g/mol

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EsterKetone

Properties

Molecular formula
C9H8O4S
Molar mass
212.22 g/mol
Exact mass
212.0143 Da
logP
1.06Crippen estimate
Polar surface area
60.4 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
4

Hazards

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

Identifiers

CAS number
57409-51-5
SMILES
COC(=O)C(=O)CC(=O)C1=CC=CS1
InChIKey
NBLQZHPVSHJRML-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4S/c1-13-9(12)7(11)5-6(10)8-3-2-4-14-8/h2-4H,5H2,1H3

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Names and synonyms

1 names
  • Methyl 2,4-dioxo-4-(2-thienyl)butanoate

Work with 2,4-Dioxo-4-thiophen-2-yl-butyric acid methyl ester

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

3-Oxo-3-thiophen-2-yl-propionic acid ethyl ester13669-10-853 % similar 1-(2-Thienyl)-1-propanone13679-75-951 % similar Methyl 2-thiophenecarboxylate5380-42-751 % similar 1-(2-Thienyl)-1-butanone5333-83-549 % similar Thenoyltrifluoroacetone326-91-048 % similar 2-Bromo-1-(thiophen-2-yl)ethan-1-one10531-41-648 % similar Ethyl 2-thienylglyoxylate4075-58-545 % similar 2-Thenoylacetonitrile33898-90-745 % similar

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

Same formula

2-[(Carboxymethyl)thio]benzoic acid135-13-7

Elsewhere

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