(6-methoxy-1-benzothiophen-2-yl)boronic acid

C9H9BO3S — CID 10560276

IUPAC(6-methoxy-1-benzothiophen-2-yl)boronic acid
SMILESCOc1ccc2cc(B(O)O)sc2c1
InChIInChI=1S/C9H9BO3S/c1-13-7-3-2-6-4-9(10(11)12)14-8(6)5-7/h2-5,11-12H,1H3
InChIKeyPNRDOYJXKKKYSU-UHFFFAOYSA-N
MW208.05 g/mol
LogP0.59
Rot. Bonds2

About (6-methoxy-1-benzothiophen-2-yl)boronic acid

(6-methoxy-1-benzothiophen-2-yl)boronic acid (PubChem CID 10560276) has the molecular formula C9H9BO3S and a molecular weight of 208.05 g/mol. Its IUPAC name is (6-methoxy-1-benzothiophen-2-yl)boronic acid.

Molecular Properties

Compound Name(6-methoxy-1-benzothiophen-2-yl)boronic acid
PubChem CID10560276
Molecular FormulaC9H9BO3S
Molecular Weight208.05 g/mol
Exact Mass208.04
IUPAC Name(6-methoxy-1-benzothiophen-2-yl)boronic acid
SMILESCOc1ccc2cc(B(O)O)sc2c1
InChIInChI=1S/C9H9BO3S/c1-13-7-3-2-6-4-9(10(11)12)14-8(6)5-7/h2-5,11-12H,1H3
InChIKeyPNRDOYJXKKKYSU-UHFFFAOYSA-N
XLogP0.59
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.05
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (6-methoxy-1-benzothiophen-2-yl)boronic acid?
The IUPAC name of (6-methoxy-1-benzothiophen-2-yl)boronic acid (CID 10560276) is (6-methoxy-1-benzothiophen-2-yl)boronic acid.
What is the SMILES notation for (6-methoxy-1-benzothiophen-2-yl)boronic acid?
The canonical SMILES for (6-methoxy-1-benzothiophen-2-yl)boronic acid is COc1ccc2cc(B(O)O)sc2c1.
What is the InChIKey of (6-methoxy-1-benzothiophen-2-yl)boronic acid?
The InChIKey is PNRDOYJXKKKYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BO3S/c1-13-7-3-2-6-4-9(10(11)12)14-8(6)5-7/h2-5,11-12H,1H3.
What are the key properties of (6-methoxy-1-benzothiophen-2-yl)boronic acid?
(6-methoxy-1-benzothiophen-2-yl)boronic acid has a molecular weight of 208.05 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-1-benzothiophen-2-yl)boronic acid is sourced from PubChem (CID 10560276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).