(4-methylsulfanylphenyl)boronic acid

C7H9BO2S — CID 2733959

IUPAC(4-methylsulfanylphenyl)boronic acid
SMILESCSc1ccc(B(O)O)cc1
InChIInChI=1S/C7H9BO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
InChIKeyIVUHTLFKBDDICS-UHFFFAOYSA-N
MW168.03 g/mol
LogP0.09
Rot. Bonds2

About (4-methylsulfanylphenyl)boronic acid

(4-methylsulfanylphenyl)boronic acid (PubChem CID 2733959) has the molecular formula C7H9BO2S and a molecular weight of 168.03 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)boronic acid
PubChem CID2733959
Molecular FormulaC7H9BO2S
Molecular Weight168.03 g/mol
Exact Mass168.04
IUPAC Name(4-methylsulfanylphenyl)boronic acid
SMILESCSc1ccc(B(O)O)cc1
InChIInChI=1S/C7H9BO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
InChIKeyIVUHTLFKBDDICS-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'}

Analyze (4-methylsulfanylphenyl)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 (4-methylsulfanylphenyl)boronic acid?
The IUPAC name of (4-methylsulfanylphenyl)boronic acid (CID 2733959) is (4-methylsulfanylphenyl)boronic acid.
What is the SMILES notation for (4-methylsulfanylphenyl)boronic acid?
The canonical SMILES for (4-methylsulfanylphenyl)boronic acid is CSc1ccc(B(O)O)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)boronic acid?
The InChIKey is IVUHTLFKBDDICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3.
What are the key properties of (4-methylsulfanylphenyl)boronic acid?
(4-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 (4-methylsulfanylphenyl)boronic acid is sourced from PubChem (CID 2733959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).