4-bromothiophene-2-carboxylic acid

C5H3BrO2S — CID 610409

IUPAC4-bromothiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cs1
InChIInChI=1S/C5H3BrO2S/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8)
InChIKeyHJZFPRVFLBBAMU-UHFFFAOYSA-N
MW207.05 g/mol
LogP2.21
Rot. Bonds1

About 4-bromothiophene-2-carboxylic acid

4-bromothiophene-2-carboxylic acid (PubChem CID 610409) has the molecular formula C5H3BrO2S and a molecular weight of 207.05 g/mol. Its IUPAC name is 4-bromothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromothiophene-2-carboxylic acid
PubChem CID610409
Molecular FormulaC5H3BrO2S
Molecular Weight207.05 g/mol
Exact Mass205.90
IUPAC Name4-bromothiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cs1
InChIInChI=1S/C5H3BrO2S/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8)
InChIKeyHJZFPRVFLBBAMU-UHFFFAOYSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.05
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromothiophene-2-carboxylic acid?
The IUPAC name of 4-bromothiophene-2-carboxylic acid (CID 610409) is 4-bromothiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromothiophene-2-carboxylic acid?
The canonical SMILES for 4-bromothiophene-2-carboxylic acid is O=C(O)c1cc(Br)cs1.
What is the InChIKey of 4-bromothiophene-2-carboxylic acid?
The InChIKey is HJZFPRVFLBBAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrO2S/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8).
What are the key properties of 4-bromothiophene-2-carboxylic acid?
4-bromothiophene-2-carboxylic acid has a molecular weight of 207.05 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromothiophene-2-carboxylic acid is sourced from PubChem (CID 610409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).