3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid

C8H7BrO3S — CID 2769972

IUPAC3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid
SMILESO=C(O)CC(Br)C(=O)c1cccs1
InChIInChI=1S/C8H7BrO3S/c9-5(4-7(10)11)8(12)6-2-1-3-13-6/h1-3,5H,4H2,(H,10,11)
InChIKeyOAJPFDGCBARLHL-UHFFFAOYSA-N
MW263.11 g/mol
LogP2.17
Rot. Bonds4

About 3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid

3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid (PubChem CID 2769972) has the molecular formula C8H7BrO3S and a molecular weight of 263.11 g/mol. Its IUPAC name is 3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid
PubChem CID2769972
Molecular FormulaC8H7BrO3S
Molecular Weight263.11 g/mol
Exact Mass261.93
IUPAC Name3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid
SMILESO=C(O)CC(Br)C(=O)c1cccs1
InChIInChI=1S/C8H7BrO3S/c9-5(4-7(10)11)8(12)6-2-1-3-13-6/h1-3,5H,4H2,(H,10,11)
InChIKeyOAJPFDGCBARLHL-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid?
The IUPAC name of 3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid (CID 2769972) is 3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid?
The canonical SMILES for 3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid is O=C(O)CC(Br)C(=O)c1cccs1.
What is the InChIKey of 3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid?
The InChIKey is OAJPFDGCBARLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3S/c9-5(4-7(10)11)8(12)6-2-1-3-13-6/h1-3,5H,4H2,(H,10,11).
What are the key properties of 3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid?
3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid has a molecular weight of 263.11 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 2769972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).