3,4-dibromothiophene-2-carboxylic acid

C5H2Br2O2S — CID 625409

IUPAC3,4-dibromothiophene-2-carboxylic acid
SMILESO=C(O)c1scc(Br)c1Br
InChIInChI=1S/C5H2Br2O2S/c6-2-1-10-4(3(2)7)5(8)9/h1H,(H,8,9)
InChIKeyVMFBMYZXQCTXAV-UHFFFAOYSA-N
MW285.94 g/mol
LogP2.97
Rot. Bonds1

About 3,4-dibromothiophene-2-carboxylic acid

3,4-dibromothiophene-2-carboxylic acid (PubChem CID 625409) has the molecular formula C5H2Br2O2S and a molecular weight of 285.94 g/mol. Its IUPAC name is 3,4-dibromothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3,4-dibromothiophene-2-carboxylic acid
PubChem CID625409
Molecular FormulaC5H2Br2O2S
Molecular Weight285.94 g/mol
Exact Mass283.81
IUPAC Name3,4-dibromothiophene-2-carboxylic acid
SMILESO=C(O)c1scc(Br)c1Br
InChIInChI=1S/C5H2Br2O2S/c6-2-1-10-4(3(2)7)5(8)9/h1H,(H,8,9)
InChIKeyVMFBMYZXQCTXAV-UHFFFAOYSA-N
XLogP2.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.94
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromothiophene-2-carboxylic acid?
The IUPAC name of 3,4-dibromothiophene-2-carboxylic acid (CID 625409) is 3,4-dibromothiophene-2-carboxylic acid.
What is the SMILES notation for 3,4-dibromothiophene-2-carboxylic acid?
The canonical SMILES for 3,4-dibromothiophene-2-carboxylic acid is O=C(O)c1scc(Br)c1Br.
What is the InChIKey of 3,4-dibromothiophene-2-carboxylic acid?
The InChIKey is VMFBMYZXQCTXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2Br2O2S/c6-2-1-10-4(3(2)7)5(8)9/h1H,(H,8,9).
What are the key properties of 3,4-dibromothiophene-2-carboxylic acid?
3,4-dibromothiophene-2-carboxylic acid has a molecular weight of 285.94 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromothiophene-2-carboxylic acid is sourced from PubChem (CID 625409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).