(5-cyano-1-benzothiophen-6-yl)boronic acid

C9H6BNO2S — CID 71143920

IUPAC(5-cyano-1-benzothiophen-6-yl)boronic acid
SMILESN#Cc1cc2ccsc2cc1B(O)O
InChIInChI=1S/C9H6BNO2S/c11-5-7-3-6-1-2-14-9(6)4-8(7)10(12)13/h1-4,12-13H
InChIKeyMCKMRBRGIGHTCA-UHFFFAOYSA-N
MW203.03 g/mol
LogP0.45
Rot. Bonds1

About (5-cyano-1-benzothiophen-6-yl)boronic acid

(5-cyano-1-benzothiophen-6-yl)boronic acid (PubChem CID 71143920) has the molecular formula C9H6BNO2S and a molecular weight of 203.03 g/mol. Its IUPAC name is (5-cyano-1-benzothiophen-6-yl)boronic acid.

Molecular Properties

Compound Name(5-cyano-1-benzothiophen-6-yl)boronic acid
PubChem CID71143920
Molecular FormulaC9H6BNO2S
Molecular Weight203.03 g/mol
Exact Mass203.02
IUPAC Name(5-cyano-1-benzothiophen-6-yl)boronic acid
SMILESN#Cc1cc2ccsc2cc1B(O)O
InChIInChI=1S/C9H6BNO2S/c11-5-7-3-6-1-2-14-9(6)4-8(7)10(12)13/h1-4,12-13H
InChIKeyMCKMRBRGIGHTCA-UHFFFAOYSA-N
XLogP0.45
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.03
LogP ≤ 50.45
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 (5-cyano-1-benzothiophen-6-yl)boronic acid?
The IUPAC name of (5-cyano-1-benzothiophen-6-yl)boronic acid (CID 71143920) is (5-cyano-1-benzothiophen-6-yl)boronic acid.
What is the SMILES notation for (5-cyano-1-benzothiophen-6-yl)boronic acid?
The canonical SMILES for (5-cyano-1-benzothiophen-6-yl)boronic acid is N#Cc1cc2ccsc2cc1B(O)O.
What is the InChIKey of (5-cyano-1-benzothiophen-6-yl)boronic acid?
The InChIKey is MCKMRBRGIGHTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BNO2S/c11-5-7-3-6-1-2-14-9(6)4-8(7)10(12)13/h1-4,12-13H.
What are the key properties of (5-cyano-1-benzothiophen-6-yl)boronic acid?
(5-cyano-1-benzothiophen-6-yl)boronic acid has a molecular weight of 203.03 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-1-benzothiophen-6-yl)boronic acid is sourced from PubChem (CID 71143920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).