chempirical

Methyl 3-thiophenecarboxylate

C6H6O2SCAS 22913-26-4142.17 g/mol

Open in Covalent MOL file
OOS
Ester

Properties

Molecular formula
C6H6O2S
Molar mass
142.17 g/mol
Exact mass
142.0089 Da
logP
1.53Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
22913-26-4
SMILES
COC(=O)c1ccsc1
InChIKey
ZTRAEMILTFNZSM-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2S/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3

Weigh it out

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

Names and synonyms

2 names
  • 3-Thiophenecarboxylic acid, methyl ester
  • 3-(Methoxycarbonyl)thiophene

Work with Methyl 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

Ethyl 3-thiophenecarboxylate5751-80-461 % similar Dimethyl terephthalate120-61-659 % similar Trimethyl 1,3,5-benzenetricarboxylate2672-58-454 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-553 % similar Methyl benzoate93-58-353 % similar Dimethyl isophthalate1459-93-452 % similar 3-Acetylthiophene1468-83-352 % similar Methyl isonicotinate2459-09-850 % similar

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

Same formula

3,4-Ethylenedioxythiophene126213-50-1 Methyl 2-thiofuroate13679-61-3 4-Methyl-2-thiophenecarboxylic acid14282-78-1 Thiophene-2-acetic acid1918-77-0 5-Methyl-2-thiophenecarboxylic acid1918-79-2 3-Methyl-2-thiophenecarboxylic acid23806-24-8 Methyl 2-thiophenecarboxylate5380-42-7 S-(2-Furanylmethyl) methanethioate59020-90-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook