(5-bromo-1-benzothiophen-2-yl)boronic acid

C8H6BBrO2S — CID 23005355

IUPAC(5-bromo-1-benzothiophen-2-yl)boronic acid
SMILESOB(O)c1cc2cc(Br)ccc2s1
InChIInChI=1S/C8H6BBrO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4,11-12H
InChIKeyRUQKSUMPFAJLNQ-UHFFFAOYSA-N
MW256.92 g/mol
LogP1.34
Rot. Bonds1

About (5-bromo-1-benzothiophen-2-yl)boronic acid

(5-bromo-1-benzothiophen-2-yl)boronic acid (PubChem CID 23005355) has the molecular formula C8H6BBrO2S and a molecular weight of 256.92 g/mol. Its IUPAC name is (5-bromo-1-benzothiophen-2-yl)boronic acid.

Molecular Properties

Compound Name(5-bromo-1-benzothiophen-2-yl)boronic acid
PubChem CID23005355
Molecular FormulaC8H6BBrO2S
Molecular Weight256.92 g/mol
Exact Mass255.94
IUPAC Name(5-bromo-1-benzothiophen-2-yl)boronic acid
SMILESOB(O)c1cc2cc(Br)ccc2s1
InChIInChI=1S/C8H6BBrO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4,11-12H
InChIKeyRUQKSUMPFAJLNQ-UHFFFAOYSA-N
XLogP1.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.92
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5-bromo-1-benzothiophen-2-yl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-benzothiophen-2-yl)boronic acid?
The IUPAC name of (5-bromo-1-benzothiophen-2-yl)boronic acid (CID 23005355) is (5-bromo-1-benzothiophen-2-yl)boronic acid.
What is the SMILES notation for (5-bromo-1-benzothiophen-2-yl)boronic acid?
The canonical SMILES for (5-bromo-1-benzothiophen-2-yl)boronic acid is OB(O)c1cc2cc(Br)ccc2s1.
What is the InChIKey of (5-bromo-1-benzothiophen-2-yl)boronic acid?
The InChIKey is RUQKSUMPFAJLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BBrO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4,11-12H.
What are the key properties of (5-bromo-1-benzothiophen-2-yl)boronic acid?
(5-bromo-1-benzothiophen-2-yl)boronic acid has a molecular weight of 256.92 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-benzothiophen-2-yl)boronic acid is sourced from PubChem (CID 23005355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).