3-oxothiophene-2-carboxylic acid

C5H4O3S — CID 67186889

IUPAC3-oxothiophene-2-carboxylic acid
SMILESO=C(O)C1SC=CC1=O
InChIInChI=1S/C5H4O3S/c6-3-1-2-9-4(3)5(7)8/h1-2,4H,(H,7,8)
InChIKeyJRRMLQVVDPZWFT-UHFFFAOYSA-N
MW144.15 g/mol
LogP0.27
Rot. Bonds1

About 3-oxothiophene-2-carboxylic acid

3-oxothiophene-2-carboxylic acid (PubChem CID 67186889) has the molecular formula C5H4O3S and a molecular weight of 144.15 g/mol. Its IUPAC name is 3-oxothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-oxothiophene-2-carboxylic acid
PubChem CID67186889
Molecular FormulaC5H4O3S
Molecular Weight144.15 g/mol
Exact Mass143.99
IUPAC Name3-oxothiophene-2-carboxylic acid
SMILESO=C(O)C1SC=CC1=O
InChIInChI=1S/C5H4O3S/c6-3-1-2-9-4(3)5(7)8/h1-2,4H,(H,7,8)
InChIKeyJRRMLQVVDPZWFT-UHFFFAOYSA-N
XLogP0.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.15
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxothiophene-2-carboxylic acid?
The IUPAC name of 3-oxothiophene-2-carboxylic acid (CID 67186889) is 3-oxothiophene-2-carboxylic acid.
What is the SMILES notation for 3-oxothiophene-2-carboxylic acid?
The canonical SMILES for 3-oxothiophene-2-carboxylic acid is O=C(O)C1SC=CC1=O.
What is the InChIKey of 3-oxothiophene-2-carboxylic acid?
The InChIKey is JRRMLQVVDPZWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O3S/c6-3-1-2-9-4(3)5(7)8/h1-2,4H,(H,7,8).
What are the key properties of 3-oxothiophene-2-carboxylic acid?
3-oxothiophene-2-carboxylic acid has a molecular weight of 144.15 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxothiophene-2-carboxylic acid is sourced from PubChem (CID 67186889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).