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

C9H9BO2S — CID 2794641

IUPAC(5-methyl-1-benzothiophen-2-yl)boronic acid
SMILESCc1ccc2sc(B(O)O)cc2c1
InChIInChI=1S/C9H9BO2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-5,11-12H,1H3
InChIKeyDHNHZPQPQAINDI-UHFFFAOYSA-N
MW192.05 g/mol
LogP0.89
Rot. Bonds1

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

(5-methyl-1-benzothiophen-2-yl)boronic acid (PubChem CID 2794641) has the molecular formula C9H9BO2S and a molecular weight of 192.05 g/mol. Its IUPAC name is (5-methyl-1-benzothiophen-2-yl)boronic acid.

Molecular Properties

Compound Name(5-methyl-1-benzothiophen-2-yl)boronic acid
PubChem CID2794641
Molecular FormulaC9H9BO2S
Molecular Weight192.05 g/mol
Exact Mass192.04
IUPAC Name(5-methyl-1-benzothiophen-2-yl)boronic acid
SMILESCc1ccc2sc(B(O)O)cc2c1
InChIInChI=1S/C9H9BO2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-5,11-12H,1H3
InChIKeyDHNHZPQPQAINDI-UHFFFAOYSA-N
XLogP0.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.05
LogP ≤ 50.89
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 (5-methyl-1-benzothiophen-2-yl)boronic acid?
The IUPAC name of (5-methyl-1-benzothiophen-2-yl)boronic acid (CID 2794641) is (5-methyl-1-benzothiophen-2-yl)boronic acid.
What is the SMILES notation for (5-methyl-1-benzothiophen-2-yl)boronic acid?
The canonical SMILES for (5-methyl-1-benzothiophen-2-yl)boronic acid is Cc1ccc2sc(B(O)O)cc2c1.
What is the InChIKey of (5-methyl-1-benzothiophen-2-yl)boronic acid?
The InChIKey is DHNHZPQPQAINDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BO2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-5,11-12H,1H3.
What are the key properties of (5-methyl-1-benzothiophen-2-yl)boronic acid?
(5-methyl-1-benzothiophen-2-yl)boronic acid has a molecular weight of 192.05 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1-benzothiophen-2-yl)boronic acid is sourced from PubChem (CID 2794641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).