(4-bromothiophen-3-yl)boronic acid

C4H4BBrO2S — CID 23005318

IUPAC(4-bromothiophen-3-yl)boronic acid
SMILESOB(O)c1cscc1Br
InChIInChI=1S/C4H4BBrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2,7-8H
InChIKeyGGPJEVFFYNCPJV-UHFFFAOYSA-N
MW206.86 g/mol
LogP0.19
Rot. Bonds1

About (4-bromothiophen-3-yl)boronic acid

(4-bromothiophen-3-yl)boronic acid (PubChem CID 23005318) has the molecular formula C4H4BBrO2S and a molecular weight of 206.86 g/mol. Its IUPAC name is (4-bromothiophen-3-yl)boronic acid.

Molecular Properties

Compound Name(4-bromothiophen-3-yl)boronic acid
PubChem CID23005318
Molecular FormulaC4H4BBrO2S
Molecular Weight206.86 g/mol
Exact Mass205.92
IUPAC Name(4-bromothiophen-3-yl)boronic acid
SMILESOB(O)c1cscc1Br
InChIInChI=1S/C4H4BBrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2,7-8H
InChIKeyGGPJEVFFYNCPJV-UHFFFAOYSA-N
XLogP0.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.86
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-3-yl)boronic acid?
The IUPAC name of (4-bromothiophen-3-yl)boronic acid (CID 23005318) is (4-bromothiophen-3-yl)boronic acid.
What is the SMILES notation for (4-bromothiophen-3-yl)boronic acid?
The canonical SMILES for (4-bromothiophen-3-yl)boronic acid is OB(O)c1cscc1Br.
What is the InChIKey of (4-bromothiophen-3-yl)boronic acid?
The InChIKey is GGPJEVFFYNCPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BBrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2,7-8H.
What are the key properties of (4-bromothiophen-3-yl)boronic acid?
(4-bromothiophen-3-yl)boronic acid has a molecular weight of 206.86 g/mol, XLogP of 0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-3-yl)boronic acid is sourced from PubChem (CID 23005318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).