(2-methylsulfanylphenyl)boronic acid

C7H9BO2S — CID 2773543

IUPAC(2-methylsulfanylphenyl)boronic acid
SMILESCSc1ccccc1B(O)O
InChIInChI=1S/C7H9BO2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3
InChIKeyQXBWTYBCNFKURT-UHFFFAOYSA-N
MW168.03 g/mol
LogP0.09
Rot. Bonds2

About (2-methylsulfanylphenyl)boronic acid

(2-methylsulfanylphenyl)boronic acid (PubChem CID 2773543) has the molecular formula C7H9BO2S and a molecular weight of 168.03 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)boronic acid
PubChem CID2773543
Molecular FormulaC7H9BO2S
Molecular Weight168.03 g/mol
Exact Mass168.04
IUPAC Name(2-methylsulfanylphenyl)boronic acid
SMILESCSc1ccccc1B(O)O
InChIInChI=1S/C7H9BO2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3
InChIKeyQXBWTYBCNFKURT-UHFFFAOYSA-N
XLogP0.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.03
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2-methylsulfanylphenyl)boronic acid?
The IUPAC name of (2-methylsulfanylphenyl)boronic acid (CID 2773543) is (2-methylsulfanylphenyl)boronic acid.
What is the SMILES notation for (2-methylsulfanylphenyl)boronic acid?
The canonical SMILES for (2-methylsulfanylphenyl)boronic acid is CSc1ccccc1B(O)O.
What is the InChIKey of (2-methylsulfanylphenyl)boronic acid?
The InChIKey is QXBWTYBCNFKURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BO2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3.
What are the key properties of (2-methylsulfanylphenyl)boronic acid?
(2-methylsulfanylphenyl)boronic acid has a molecular weight of 168.03 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)boronic acid is sourced from PubChem (CID 2773543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).