dibenzothiophen-2-ylboronic acid

C12H9BO2S — CID 2794660

IUPACdibenzothiophen-2-ylboronic acid
SMILESOB(O)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C12H9BO2S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7,14-15H
InChIKeyCSLSCVHILGCSTE-UHFFFAOYSA-N
MW228.08 g/mol
LogP1.73
Rot. Bonds1

About dibenzothiophen-2-ylboronic acid

dibenzothiophen-2-ylboronic acid (PubChem CID 2794660) has the molecular formula C12H9BO2S and a molecular weight of 228.08 g/mol. Its IUPAC name is dibenzothiophen-2-ylboronic acid.

Molecular Properties

Compound Namedibenzothiophen-2-ylboronic acid
PubChem CID2794660
Molecular FormulaC12H9BO2S
Molecular Weight228.08 g/mol
Exact Mass228.04
IUPAC Namedibenzothiophen-2-ylboronic acid
SMILESOB(O)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C12H9BO2S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7,14-15H
InChIKeyCSLSCVHILGCSTE-UHFFFAOYSA-N
XLogP1.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.08
LogP ≤ 51.73
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 dibenzothiophen-2-ylboronic acid?
The IUPAC name of dibenzothiophen-2-ylboronic acid (CID 2794660) is dibenzothiophen-2-ylboronic acid.
What is the SMILES notation for dibenzothiophen-2-ylboronic acid?
The canonical SMILES for dibenzothiophen-2-ylboronic acid is OB(O)c1ccc2sc3ccccc3c2c1.
What is the InChIKey of dibenzothiophen-2-ylboronic acid?
The InChIKey is CSLSCVHILGCSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BO2S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7,14-15H.
What are the key properties of dibenzothiophen-2-ylboronic acid?
dibenzothiophen-2-ylboronic acid has a molecular weight of 228.08 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzothiophen-2-ylboronic acid is sourced from PubChem (CID 2794660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).