3-(5-acetylthiophen-2-yl)-2,2-dimethylpropanoic acid

C11H14O3S — CID 171538305

IUPAC3-(5-acetylthiophen-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(=O)c1ccc(CC(C)(C)C(=O)O)s1
InChIInChI=1S/C11H14O3S/c1-7(12)9-5-4-8(15-9)6-11(2,3)10(13)14/h4-5H,6H2,1-3H3,(H,13,14)
InChIKeyZKYKAAKEHZEGNS-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.60
Rot. Bonds4

About 3-(5-acetylthiophen-2-yl)-2,2-dimethylpropanoic acid

3-(5-acetylthiophen-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 171538305) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-(5-acetylthiophen-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-acetylthiophen-2-yl)-2,2-dimethylpropanoic acid
PubChem CID171538305
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name3-(5-acetylthiophen-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(=O)c1ccc(CC(C)(C)C(=O)O)s1
InChIInChI=1S/C11H14O3S/c1-7(12)9-5-4-8(15-9)6-11(2,3)10(13)14/h4-5H,6H2,1-3H3,(H,13,14)
InChIKeyZKYKAAKEHZEGNS-UHFFFAOYSA-N
XLogP2.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-acetylthiophen-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-acetylthiophen-2-yl)-2,2-dimethylpropanoic acid (CID 171538305) is 3-(5-acetylthiophen-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-acetylthiophen-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-acetylthiophen-2-yl)-2,2-dimethylpropanoic acid is CC(=O)c1ccc(CC(C)(C)C(=O)O)s1.
What is the InChIKey of 3-(5-acetylthiophen-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is ZKYKAAKEHZEGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-7(12)9-5-4-8(15-9)6-11(2,3)10(13)14/h4-5H,6H2,1-3H3,(H,13,14).
What are the key properties of 3-(5-acetylthiophen-2-yl)-2,2-dimethylpropanoic acid?
3-(5-acetylthiophen-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetylthiophen-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 171538305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).