3-Thiophenemalonic acid

C7H6O4SCAS 21080-92-2186.18 g/mol

Open in Covalent MOL file
OHOOOHS
Carboxylic acid

Properties

Molecular formula
C7H6O4S
Molar mass
186.18 g/mol
Exact mass
185.9987 Da
Melting point
139–140 °C (decomposes)
logP
1.00Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
21080-92-2
SMILES
O=C(O)C(C(=O)O)c1ccsc1
InChIKey
GCOOGCQWQFRJEK-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O4S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,8,9)(H,10,11)

Weigh it out

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

Names and synonyms

8 names
  • Propanedioic acid, 2-(3-thienyl)-
  • Propanedioic acid, 3-thienyl-
  • 2-(3-Thienyl)propanedioic acid
  • 3-Thienylmalonic acid
  • 2-(3-Thienyl)malonic acid
  • 2-(Thiophen-3-yl)malonic acid
  • 2-Thiophen-3-ylpropanedioic acid
  • 2-(Thiophen-3-yl)propanedioic acid

Work with 3-Thiophenemalonic 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

(αR)-α-Amino-3-thiopheneacetic acid1194-86-166 % similar Phenylmalonic acid2613-89-053 % similar (R)-2-Amino-3-(thiophen-3-yl)propanoic acid152612-26-547 % similar (αS)-α-Amino-3-thiophenepropanoic acid3685-51-647 % similar 2,2-Dimethyl-5-(3-thienyl)-1,3-dioxane-4,6-dione61857-83-847 % similar Ticarcillin34787-01-445 % similar 3-Thiophenecarboxylic acid88-13-142 % similar Temocillin66148-78-541 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Formylbenzenesulfonic acid5363-54-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook