5-(2-methylpropanoyl)thiophene-2-carboxylic acid

C9H10O3S — CID 59462743

IUPAC5-(2-methylpropanoyl)thiophene-2-carboxylic acid
SMILESCC(C)C(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C9H10O3S/c1-5(2)8(10)6-3-4-7(13-6)9(11)12/h3-5H,1-2H3,(H,11,12)
InChIKeyBQXJAGVJZJRMSR-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.29
Rot. Bonds3

About 5-(2-methylpropanoyl)thiophene-2-carboxylic acid

5-(2-methylpropanoyl)thiophene-2-carboxylic acid (PubChem CID 59462743) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 5-(2-methylpropanoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropanoyl)thiophene-2-carboxylic acid
PubChem CID59462743
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name5-(2-methylpropanoyl)thiophene-2-carboxylic acid
SMILESCC(C)C(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C9H10O3S/c1-5(2)8(10)6-3-4-7(13-6)9(11)12/h3-5H,1-2H3,(H,11,12)
InChIKeyBQXJAGVJZJRMSR-UHFFFAOYSA-N
XLogP2.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropanoyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(2-methylpropanoyl)thiophene-2-carboxylic acid (CID 59462743) is 5-(2-methylpropanoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropanoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2-methylpropanoyl)thiophene-2-carboxylic acid is CC(C)C(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-(2-methylpropanoyl)thiophene-2-carboxylic acid?
The InChIKey is BQXJAGVJZJRMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-5(2)8(10)6-3-4-7(13-6)9(11)12/h3-5H,1-2H3,(H,11,12).
What are the key properties of 5-(2-methylpropanoyl)thiophene-2-carboxylic acid?
5-(2-methylpropanoyl)thiophene-2-carboxylic acid has a molecular weight of 198.24 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropanoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59462743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).