2-(5-bromothiophen-2-yl)-2-oxoacetic acid

C6H3BrO3S — CID 14452586

IUPAC2-(5-bromothiophen-2-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(Br)s1
InChIInChI=1S/C6H3BrO3S/c7-4-2-1-3(11-4)5(8)6(9)10/h1-2H,(H,9,10)
InChIKeyYLMOPFHUYOWWOX-UHFFFAOYSA-N
MW235.06 g/mol
LogP1.78
Rot. Bonds2

About 2-(5-bromothiophen-2-yl)-2-oxoacetic acid

2-(5-bromothiophen-2-yl)-2-oxoacetic acid (PubChem CID 14452586) has the molecular formula C6H3BrO3S and a molecular weight of 235.06 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-2-oxoacetic acid
PubChem CID14452586
Molecular FormulaC6H3BrO3S
Molecular Weight235.06 g/mol
Exact Mass233.90
IUPAC Name2-(5-bromothiophen-2-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(Br)s1
InChIInChI=1S/C6H3BrO3S/c7-4-2-1-3(11-4)5(8)6(9)10/h1-2H,(H,9,10)
InChIKeyYLMOPFHUYOWWOX-UHFFFAOYSA-N
XLogP1.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.06
LogP ≤ 51.78
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-(5-bromothiophen-2-yl)-2-oxoacetic acid?
The IUPAC name of 2-(5-bromothiophen-2-yl)-2-oxoacetic acid (CID 14452586) is 2-(5-bromothiophen-2-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-2-oxoacetic acid is O=C(O)C(=O)c1ccc(Br)s1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-2-oxoacetic acid?
The InChIKey is YLMOPFHUYOWWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrO3S/c7-4-2-1-3(11-4)5(8)6(9)10/h1-2H,(H,9,10).
What are the key properties of 2-(5-bromothiophen-2-yl)-2-oxoacetic acid?
2-(5-bromothiophen-2-yl)-2-oxoacetic acid has a molecular weight of 235.06 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-2-oxoacetic acid is sourced from PubChem (CID 14452586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).