4-(5-bromothiophen-2-yl)-4-oxobutanoic acid

C8H7BrO3S — CID 11184604

IUPAC4-(5-bromothiophen-2-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(Br)s1
InChIInChI=1S/C8H7BrO3S/c9-7-3-2-6(13-7)5(10)1-4-8(11)12/h2-3H,1,4H2,(H,11,12)
InChIKeyFOUVWVYUMOWJPZ-UHFFFAOYSA-N
MW263.11 g/mol
LogP2.56
Rot. Bonds4

About 4-(5-bromothiophen-2-yl)-4-oxobutanoic acid

4-(5-bromothiophen-2-yl)-4-oxobutanoic acid (PubChem CID 11184604) has the molecular formula C8H7BrO3S and a molecular weight of 263.11 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-4-oxobutanoic acid
PubChem CID11184604
Molecular FormulaC8H7BrO3S
Molecular Weight263.11 g/mol
Exact Mass261.93
IUPAC Name4-(5-bromothiophen-2-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(Br)s1
InChIInChI=1S/C8H7BrO3S/c9-7-3-2-6(13-7)5(10)1-4-8(11)12/h2-3H,1,4H2,(H,11,12)
InChIKeyFOUVWVYUMOWJPZ-UHFFFAOYSA-N
XLogP2.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(5-bromothiophen-2-yl)-4-oxobutanoic acid (CID 11184604) is 4-(5-bromothiophen-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc(Br)s1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-4-oxobutanoic acid?
The InChIKey is FOUVWVYUMOWJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3S/c9-7-3-2-6(13-7)5(10)1-4-8(11)12/h2-3H,1,4H2,(H,11,12).
What are the key properties of 4-(5-bromothiophen-2-yl)-4-oxobutanoic acid?
4-(5-bromothiophen-2-yl)-4-oxobutanoic acid has a molecular weight of 263.11 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 11184604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).