1-benzothiophen-3-ylboronic acid

C8H7BO2S — CID 2776344

IUPAC1-benzothiophen-3-ylboronic acid
SMILESOB(O)c1csc2ccccc12
InChIInChI=1S/C8H7BO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,10-11H
InChIKeyQVANIYYVZZLQJP-UHFFFAOYSA-N
MW178.02 g/mol
LogP0.58
Rot. Bonds1

About 1-benzothiophen-3-ylboronic acid

1-benzothiophen-3-ylboronic acid (PubChem CID 2776344) has the molecular formula C8H7BO2S and a molecular weight of 178.02 g/mol. Its IUPAC name is 1-benzothiophen-3-ylboronic acid.

Molecular Properties

Compound Name1-benzothiophen-3-ylboronic acid
PubChem CID2776344
Molecular FormulaC8H7BO2S
Molecular Weight178.02 g/mol
Exact Mass178.03
IUPAC Name1-benzothiophen-3-ylboronic acid
SMILESOB(O)c1csc2ccccc12
InChIInChI=1S/C8H7BO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,10-11H
InChIKeyQVANIYYVZZLQJP-UHFFFAOYSA-N
XLogP0.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.02
LogP ≤ 50.58
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 1-benzothiophen-3-ylboronic acid?
The IUPAC name of 1-benzothiophen-3-ylboronic acid (CID 2776344) is 1-benzothiophen-3-ylboronic acid.
What is the SMILES notation for 1-benzothiophen-3-ylboronic acid?
The canonical SMILES for 1-benzothiophen-3-ylboronic acid is OB(O)c1csc2ccccc12.
What is the InChIKey of 1-benzothiophen-3-ylboronic acid?
The InChIKey is QVANIYYVZZLQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,10-11H.
What are the key properties of 1-benzothiophen-3-ylboronic acid?
1-benzothiophen-3-ylboronic acid has a molecular weight of 178.02 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-ylboronic acid is sourced from PubChem (CID 2776344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).