4-bromo-5-methylthiophene-2-carboxylic acid

C6H5BrO2S — CID 818889

IUPAC4-bromo-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1Br
InChIInChI=1S/C6H5BrO2S/c1-3-4(7)2-5(10-3)6(8)9/h2H,1H3,(H,8,9)
InChIKeyJUPQMRVILHTCOF-UHFFFAOYSA-N
MW221.07 g/mol
LogP2.52
Rot. Bonds1

About 4-bromo-5-methylthiophene-2-carboxylic acid

4-bromo-5-methylthiophene-2-carboxylic acid (PubChem CID 818889) has the molecular formula C6H5BrO2S and a molecular weight of 221.07 g/mol. Its IUPAC name is 4-bromo-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-methylthiophene-2-carboxylic acid
PubChem CID818889
Molecular FormulaC6H5BrO2S
Molecular Weight221.07 g/mol
Exact Mass219.92
IUPAC Name4-bromo-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1Br
InChIInChI=1S/C6H5BrO2S/c1-3-4(7)2-5(10-3)6(8)9/h2H,1H3,(H,8,9)
InChIKeyJUPQMRVILHTCOF-UHFFFAOYSA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.07
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-5-methylthiophene-2-carboxylic acid (CID 818889) is 4-bromo-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1Br.
What is the InChIKey of 4-bromo-5-methylthiophene-2-carboxylic acid?
The InChIKey is JUPQMRVILHTCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO2S/c1-3-4(7)2-5(10-3)6(8)9/h2H,1H3,(H,8,9).
What are the key properties of 4-bromo-5-methylthiophene-2-carboxylic acid?
4-bromo-5-methylthiophene-2-carboxylic acid has a molecular weight of 221.07 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 818889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).