chempirical

Methyl 3-thiopheneacetate

C7H8O2SCAS 58414-52-1156.20 g/mol

Open in Covalent MOL file
OOS
Ester

Properties

Molecular formula
C7H8O2S
Molar mass
156.20 g/mol
Exact mass
156.0245 Da
Boiling point
56–58 °C (at 1.2 Torr)
logP
1.46Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
58414-52-1
SMILES
COC(=O)Cc1ccsc1
InChIKey
RZGRWVULDSXQSM-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2S/c1-9-7(8)4-6-2-3-10-5-6/h2-3,5H,4H2,1H3

Weigh it out

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

Names and synonyms

6 names
  • 3-Thiopheneacetic acid, methyl ester
  • Methyl 3-thienylacetate
  • 2-(Thien-3-yl)acetic acid methyl ester
  • Methyl 2-(thiophen-3-yl)acetate
  • 3-Thiophene acetic acid methyl ester
  • Methyl 2-(3-thienyl)acetate

Work with Methyl 3-thiopheneacetate

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 phenylacetate101-41-758 % similar p-Tolylacetic acid methyl ester23786-13-254 % similar Methyl 4-pyridineacetate29800-89-354 % similar Thiophene-3-acetic acid6964-21-253 % similar Methyl (4-hydroxyphenyl)acetate14199-15-653 % similar Methyl 4-methoxybenzeneacetate23786-14-353 % similar Methyl (4-bromophenyl)acetate41841-16-153 % similar Methyl 4-chlorobenzeneacetate52449-43-153 % 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 Ethyl 3-thiophenecarboxylate5751-80-4

Elsewhere

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