chempirical

Ethyl 3-thiophenecarboxylate

C7H8O2SCAS 5751-80-4156.20 g/mol

Open in Covalent MOL file
OOS
Ester

Properties

Molecular formula
C7H8O2S
Molar mass
156.20 g/mol
Exact mass
156.0245 Da
Density
1.1799 g/mL (at 27 °C)
Boiling point
207–208 °C (at 736 Torr)
logP
1.92Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
5751-80-4
SMILES
CCOC(=O)c1ccsc1
InChIKey
OYSLMAQEMAJMCL-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2S/c1-2-9-7(8)6-3-4-10-5-6/h3-5H,2H2,1H3

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Names and synonyms

3 names
  • 3-Thiophenecarboxylic acid, ethyl ester
  • 3-(Ethoxycarbonyl)thiophene
  • Ethyl thiophen-3-carboxylate

Work with Ethyl 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

Diethyl terephthalate636-09-963 % similar Methyl 3-thiophenecarboxylate22913-26-461 % similar Ethyl benzoate93-89-058 % similar 1,3-Diethyl 1,3-benzenedicarboxylate636-53-356 % similar Ethyl isonicotinate1570-45-254 % similar Ethyl 4-methylbenzoate94-08-654 % similar Ethylparaben120-47-853 % similar Ethyl 4-ethoxybenzoate23676-09-753 % similar

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

Same formula

Furfurylthiol acetate13678-68-7 Methyl (2-thienyl)acetate19432-68-9 Ethyl 2-thiophenecarboxylate2810-04-0 Methyl phenyl sulfone3112-85-4 4,5-Dimethyl-2-thiophenecarboxylic acid40808-24-0 3-(Acetylthio)-2-methylfuran55764-25-5 Methyl 3-thiopheneacetate58414-52-1

Elsewhere

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