2-oxo-3-thiophen-2-ylpropanoic acid

C7H6O3S — CID 2049780

IUPAC2-oxo-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C(=O)Cc1cccs1
InChIInChI=1S/C7H6O3S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3H,4H2,(H,9,10)
InChIKeyDFEKJNVSDUKUIR-UHFFFAOYSA-N
MW170.19 g/mol
LogP0.94
Rot. Bonds3

About 2-oxo-3-thiophen-2-ylpropanoic acid

2-oxo-3-thiophen-2-ylpropanoic acid (PubChem CID 2049780) has the molecular formula C7H6O3S and a molecular weight of 170.19 g/mol. Its IUPAC name is 2-oxo-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-oxo-3-thiophen-2-ylpropanoic acid
PubChem CID2049780
Molecular FormulaC7H6O3S
Molecular Weight170.19 g/mol
Exact Mass170.00
IUPAC Name2-oxo-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C(=O)Cc1cccs1
InChIInChI=1S/C7H6O3S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3H,4H2,(H,9,10)
InChIKeyDFEKJNVSDUKUIR-UHFFFAOYSA-N
XLogP0.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 2-oxo-3-thiophen-2-ylpropanoic acid (CID 2049780) is 2-oxo-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 2-oxo-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 2-oxo-3-thiophen-2-ylpropanoic acid is O=C(O)C(=O)Cc1cccs1.
What is the InChIKey of 2-oxo-3-thiophen-2-ylpropanoic acid?
The InChIKey is DFEKJNVSDUKUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3H,4H2,(H,9,10).
What are the key properties of 2-oxo-3-thiophen-2-ylpropanoic acid?
2-oxo-3-thiophen-2-ylpropanoic acid has a molecular weight of 170.19 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 2049780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).