5-propanoylthiophene-2-carboxylic acid

C8H8O3S — CID 10487732

IUPAC5-propanoylthiophene-2-carboxylic acid
SMILESCCC(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C8H8O3S/c1-2-5(9)6-3-4-7(12-6)8(10)11/h3-4H,2H2,1H3,(H,10,11)
InChIKeyFHTWPFYVZRZBJE-UHFFFAOYSA-N
MW184.22 g/mol
LogP2.04
Rot. Bonds3

About 5-propanoylthiophene-2-carboxylic acid

5-propanoylthiophene-2-carboxylic acid (PubChem CID 10487732) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is 5-propanoylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-propanoylthiophene-2-carboxylic acid
PubChem CID10487732
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Name5-propanoylthiophene-2-carboxylic acid
SMILESCCC(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C8H8O3S/c1-2-5(9)6-3-4-7(12-6)8(10)11/h3-4H,2H2,1H3,(H,10,11)
InChIKeyFHTWPFYVZRZBJE-UHFFFAOYSA-N
XLogP2.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-propanoylthiophene-2-carboxylic acid?
The IUPAC name of 5-propanoylthiophene-2-carboxylic acid (CID 10487732) is 5-propanoylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-propanoylthiophene-2-carboxylic acid?
The canonical SMILES for 5-propanoylthiophene-2-carboxylic acid is CCC(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-propanoylthiophene-2-carboxylic acid?
The InChIKey is FHTWPFYVZRZBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c1-2-5(9)6-3-4-7(12-6)8(10)11/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of 5-propanoylthiophene-2-carboxylic acid?
5-propanoylthiophene-2-carboxylic acid has a molecular weight of 184.22 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propanoylthiophene-2-carboxylic acid is sourced from PubChem (CID 10487732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).