(5-methylsulfanyl-3-pyridinyl)boronic acid;hydrochloride

C6H9BClNO2S — CID 53398531

IUPAC(5-methylsulfanyl-3-pyridinyl)boronic acid;hydrochloride
SMILESCSc1cncc(B(O)O)c1.Cl
InChIInChI=1S/C6H8BNO2S.ClH/c1-11-6-2-5(7(9)10)3-8-4-6;/h2-4,9-10H,1H3;1H
InChIKeyDBNRDYKKIOQVAG-UHFFFAOYSA-N
MW205.48 g/mol
LogP-0.09
Rot. Bonds2

About (5-methylsulfanyl-3-pyridinyl)boronic acid;hydrochloride

(5-methylsulfanyl-3-pyridinyl)boronic acid;hydrochloride (PubChem CID 53398531) has the molecular formula C6H9BClNO2S and a molecular weight of 205.48 g/mol. Its IUPAC name is (5-methylsulfanyl-3-pyridinyl)boronic acid;hydrochloride.

Molecular Properties

Compound Name(5-methylsulfanyl-3-pyridinyl)boronic acid;hydrochloride
PubChem CID53398531
Molecular FormulaC6H9BClNO2S
Molecular Weight205.48 g/mol
Exact Mass205.01
IUPAC Name(5-methylsulfanyl-3-pyridinyl)boronic acid;hydrochloride
SMILESCSc1cncc(B(O)O)c1.Cl
InChIInChI=1S/C6H8BNO2S.ClH/c1-11-6-2-5(7(9)10)3-8-4-6;/h2-4,9-10H,1H3;1H
InChIKeyDBNRDYKKIOQVAG-UHFFFAOYSA-N
XLogP-0.09
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.48
LogP ≤ 5-0.09
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-methylsulfanyl-3-pyridinyl)boronic acid;hydrochloride?
The IUPAC name of (5-methylsulfanyl-3-pyridinyl)boronic acid;hydrochloride (CID 53398531) is (5-methylsulfanyl-3-pyridinyl)boronic acid;hydrochloride.
What is the SMILES notation for (5-methylsulfanyl-3-pyridinyl)boronic acid;hydrochloride?
The canonical SMILES for (5-methylsulfanyl-3-pyridinyl)boronic acid;hydrochloride is CSc1cncc(B(O)O)c1.Cl.
What is the InChIKey of (5-methylsulfanyl-3-pyridinyl)boronic acid;hydrochloride?
The InChIKey is DBNRDYKKIOQVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BNO2S.ClH/c1-11-6-2-5(7(9)10)3-8-4-6;/h2-4,9-10H,1H3;1H.
What are the key properties of (5-methylsulfanyl-3-pyridinyl)boronic acid;hydrochloride?
(5-methylsulfanyl-3-pyridinyl)boronic acid;hydrochloride has a molecular weight of 205.48 g/mol, XLogP of -0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfanyl-3-pyridinyl)boronic acid;hydrochloride is sourced from PubChem (CID 53398531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).