(6-methylsulfanyl-3-pyridinyl)boronic acid

C6H8BNO2S — CID 2762705

IUPAC(6-methylsulfanyl-3-pyridinyl)boronic acid
SMILESCSc1ccc(B(O)O)cn1
InChIInChI=1S/C6H8BNO2S/c1-11-6-3-2-5(4-8-6)7(9)10/h2-4,9-10H,1H3
InChIKeyUXWKVPJOPVIIRU-UHFFFAOYSA-N
MW169.01 g/mol
LogP-0.52
Rot. Bonds2

About (6-methylsulfanyl-3-pyridinyl)boronic acid

(6-methylsulfanyl-3-pyridinyl)boronic acid (PubChem CID 2762705) has the molecular formula C6H8BNO2S and a molecular weight of 169.01 g/mol. Its IUPAC name is (6-methylsulfanyl-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name(6-methylsulfanyl-3-pyridinyl)boronic acid
PubChem CID2762705
Molecular FormulaC6H8BNO2S
Molecular Weight169.01 g/mol
Exact Mass169.04
IUPAC Name(6-methylsulfanyl-3-pyridinyl)boronic acid
SMILESCSc1ccc(B(O)O)cn1
InChIInChI=1S/C6H8BNO2S/c1-11-6-3-2-5(4-8-6)7(9)10/h2-4,9-10H,1H3
InChIKeyUXWKVPJOPVIIRU-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'}

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Frequently Asked Questions

What is the IUPAC name of (6-methylsulfanyl-3-pyridinyl)boronic acid?
The IUPAC name of (6-methylsulfanyl-3-pyridinyl)boronic acid (CID 2762705) is (6-methylsulfanyl-3-pyridinyl)boronic acid.
What is the SMILES notation for (6-methylsulfanyl-3-pyridinyl)boronic acid?
The canonical SMILES for (6-methylsulfanyl-3-pyridinyl)boronic acid is CSc1ccc(B(O)O)cn1.
What is the InChIKey of (6-methylsulfanyl-3-pyridinyl)boronic acid?
The InChIKey is UXWKVPJOPVIIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BNO2S/c1-11-6-3-2-5(4-8-6)7(9)10/h2-4,9-10H,1H3.
What are the key properties of (6-methylsulfanyl-3-pyridinyl)boronic acid?
(6-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 (6-methylsulfanyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 2762705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).