(2-methyl-1-benzothiophen-3-yl)boronic acid

C9H9BO2S — CID 58933004

IUPAC(2-methyl-1-benzothiophen-3-yl)boronic acid
SMILESCc1sc2ccccc2c1B(O)O
InChIInChI=1S/C9H9BO2S/c1-6-9(10(11)12)7-4-2-3-5-8(7)13-6/h2-5,11-12H,1H3
InChIKeyVFGACBSDOHKSOK-UHFFFAOYSA-N
MW192.05 g/mol
LogP0.89
Rot. Bonds1

About (2-methyl-1-benzothiophen-3-yl)boronic acid

(2-methyl-1-benzothiophen-3-yl)boronic acid (PubChem CID 58933004) has the molecular formula C9H9BO2S and a molecular weight of 192.05 g/mol. Its IUPAC name is (2-methyl-1-benzothiophen-3-yl)boronic acid.

Molecular Properties

Compound Name(2-methyl-1-benzothiophen-3-yl)boronic acid
PubChem CID58933004
Molecular FormulaC9H9BO2S
Molecular Weight192.05 g/mol
Exact Mass192.04
IUPAC Name(2-methyl-1-benzothiophen-3-yl)boronic acid
SMILESCc1sc2ccccc2c1B(O)O
InChIInChI=1S/C9H9BO2S/c1-6-9(10(11)12)7-4-2-3-5-8(7)13-6/h2-5,11-12H,1H3
InChIKeyVFGACBSDOHKSOK-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 (2-methyl-1-benzothiophen-3-yl)boronic acid?
The IUPAC name of (2-methyl-1-benzothiophen-3-yl)boronic acid (CID 58933004) is (2-methyl-1-benzothiophen-3-yl)boronic acid.
What is the SMILES notation for (2-methyl-1-benzothiophen-3-yl)boronic acid?
The canonical SMILES for (2-methyl-1-benzothiophen-3-yl)boronic acid is Cc1sc2ccccc2c1B(O)O.
What is the InChIKey of (2-methyl-1-benzothiophen-3-yl)boronic acid?
The InChIKey is VFGACBSDOHKSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BO2S/c1-6-9(10(11)12)7-4-2-3-5-8(7)13-6/h2-5,11-12H,1H3.
What are the key properties of (2-methyl-1-benzothiophen-3-yl)boronic acid?
(2-methyl-1-benzothiophen-3-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 (2-methyl-1-benzothiophen-3-yl)boronic acid is sourced from PubChem (CID 58933004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).