(2-methylsulfanyl-3-pyridinyl)boronic acid

C6H8BNO2S — CID 44755183

IUPAC(2-methylsulfanyl-3-pyridinyl)boronic acid
SMILESCSc1ncccc1B(O)O
InChIInChI=1S/C6H8BNO2S/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4,9-10H,1H3
InChIKeyQLZLLRKAZYHWTE-UHFFFAOYSA-N
MW169.01 g/mol
LogP-0.52
Rot. Bonds2

About (2-methylsulfanyl-3-pyridinyl)boronic acid

(2-methylsulfanyl-3-pyridinyl)boronic acid (PubChem CID 44755183) has the molecular formula C6H8BNO2S and a molecular weight of 169.01 g/mol. Its IUPAC name is (2-methylsulfanyl-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name(2-methylsulfanyl-3-pyridinyl)boronic acid
PubChem CID44755183
Molecular FormulaC6H8BNO2S
Molecular Weight169.01 g/mol
Exact Mass169.04
IUPAC Name(2-methylsulfanyl-3-pyridinyl)boronic acid
SMILESCSc1ncccc1B(O)O
InChIInChI=1S/C6H8BNO2S/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4,9-10H,1H3
InChIKeyQLZLLRKAZYHWTE-UHFFFAOYSA-N
XLogP-0.52
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.01
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2-methylsulfanyl-3-pyridinyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanyl-3-pyridinyl)boronic acid?
The IUPAC name of (2-methylsulfanyl-3-pyridinyl)boronic acid (CID 44755183) is (2-methylsulfanyl-3-pyridinyl)boronic acid.
What is the SMILES notation for (2-methylsulfanyl-3-pyridinyl)boronic acid?
The canonical SMILES for (2-methylsulfanyl-3-pyridinyl)boronic acid is CSc1ncccc1B(O)O.
What is the InChIKey of (2-methylsulfanyl-3-pyridinyl)boronic acid?
The InChIKey is QLZLLRKAZYHWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BNO2S/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4,9-10H,1H3.
What are the key properties of (2-methylsulfanyl-3-pyridinyl)boronic acid?
(2-methylsulfanyl-3-pyridinyl)boronic acid has a molecular weight of 169.01 g/mol, XLogP of -0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 44755183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).