chempirical

Thiophene-3-acetic acid

C6H6O2SCAS 6964-21-2142.17 g/mol

Open in Covalent MOL file
OHOS
Carboxylic acid

Properties

Molecular formula
C6H6O2S
Molar mass
142.17 g/mol
Exact mass
142.0089 Da
Melting point
79–80 °C
logP
1.38Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
6964-21-2
SMILES
O=C(O)Cc1ccsc1
InChIKey
RCNOGGGBSSVMAS-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2S/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2,(H,7,8)

Weigh it out

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

Names and synonyms

8 names
  • 3-Thiopheneacetic acid
  • 3-Thienylacetic acid
  • 3-Thiopheneethanoic acid
  • 2-(Thiophen-3-yl)acetic acid
  • Thiophen-3-ylacetic acid
  • NSC 66315
  • 2-(3-Thienyl)acetic acid
  • 3-Thiophenacetic acid

Work with Thiophene-3-acetic acid

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

1,4-Benzenediacetic acid7325-46-462 % similar (βS)-β-Amino-3-thiophenebutanoic acid270262-99-257 % similar Phenylacetic acid103-82-255 % similar 1,3-Benzenediacetic acid19806-17-853 % similar 3-Thiopheneacetic acid hydrazide175276-94-553 % similar Methyl 3-thiopheneacetate58414-52-153 % similar 4-Hydroxyphenylacetic acid156-38-752 % similar 4-Pyridineacetic acid28356-58-352 % 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 Thiophene-2-acetic acid1918-77-0 5-Methyl-2-thiophenecarboxylic acid1918-79-2 Methyl 3-thiophenecarboxylate22913-26-4 3-Methyl-2-thiophenecarboxylic acid23806-24-8 Methyl 2-thiophenecarboxylate5380-42-7 S-(2-Furanylmethyl) methanethioate59020-90-5

Elsewhere

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