(4-ethylsulfanylphenyl)boronic acid

C8H11BO2S — CID 2734353

IUPAC(4-ethylsulfanylphenyl)boronic acid
SMILESCCSc1ccc(B(O)O)cc1
InChIInChI=1S/C8H11BO2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6,10-11H,2H2,1H3
InChIKeyLMUASBOUSAMURX-UHFFFAOYSA-N
MW182.05 g/mol
LogP0.48
Rot. Bonds3

About (4-ethylsulfanylphenyl)boronic acid

(4-ethylsulfanylphenyl)boronic acid (PubChem CID 2734353) has the molecular formula C8H11BO2S and a molecular weight of 182.05 g/mol. Its IUPAC name is (4-ethylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(4-ethylsulfanylphenyl)boronic acid
PubChem CID2734353
Molecular FormulaC8H11BO2S
Molecular Weight182.05 g/mol
Exact Mass182.06
IUPAC Name(4-ethylsulfanylphenyl)boronic acid
SMILESCCSc1ccc(B(O)O)cc1
InChIInChI=1S/C8H11BO2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6,10-11H,2H2,1H3
InChIKeyLMUASBOUSAMURX-UHFFFAOYSA-N
XLogP0.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.05
LogP ≤ 50.48
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 (4-ethylsulfanylphenyl)boronic acid?
The IUPAC name of (4-ethylsulfanylphenyl)boronic acid (CID 2734353) is (4-ethylsulfanylphenyl)boronic acid.
What is the SMILES notation for (4-ethylsulfanylphenyl)boronic acid?
The canonical SMILES for (4-ethylsulfanylphenyl)boronic acid is CCSc1ccc(B(O)O)cc1.
What is the InChIKey of (4-ethylsulfanylphenyl)boronic acid?
The InChIKey is LMUASBOUSAMURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6,10-11H,2H2,1H3.
What are the key properties of (4-ethylsulfanylphenyl)boronic acid?
(4-ethylsulfanylphenyl)boronic acid has a molecular weight of 182.05 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfanylphenyl)boronic acid is sourced from PubChem (CID 2734353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).