(4-methylthiophen-2-yl)boronic acid

C5H7BO2S — CID 2734373

IUPAC(4-methylthiophen-2-yl)boronic acid
SMILESCc1csc(B(O)O)c1
InChIInChI=1S/C5H7BO2S/c1-4-2-5(6(7)8)9-3-4/h2-3,7-8H,1H3
InChIKeyDFUMIZDUIJNUJU-UHFFFAOYSA-N
MW141.99 g/mol
LogP-0.26
Rot. Bonds1

About (4-methylthiophen-2-yl)boronic acid

(4-methylthiophen-2-yl)boronic acid (PubChem CID 2734373) has the molecular formula C5H7BO2S and a molecular weight of 141.99 g/mol. Its IUPAC name is (4-methylthiophen-2-yl)boronic acid.

Molecular Properties

Compound Name(4-methylthiophen-2-yl)boronic acid
PubChem CID2734373
Molecular FormulaC5H7BO2S
Molecular Weight141.99 g/mol
Exact Mass142.03
IUPAC Name(4-methylthiophen-2-yl)boronic acid
SMILESCc1csc(B(O)O)c1
InChIInChI=1S/C5H7BO2S/c1-4-2-5(6(7)8)9-3-4/h2-3,7-8H,1H3
InChIKeyDFUMIZDUIJNUJU-UHFFFAOYSA-N
XLogP-0.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.99
LogP ≤ 5-0.26
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-methylthiophen-2-yl)boronic acid?
The IUPAC name of (4-methylthiophen-2-yl)boronic acid (CID 2734373) is (4-methylthiophen-2-yl)boronic acid.
What is the SMILES notation for (4-methylthiophen-2-yl)boronic acid?
The canonical SMILES for (4-methylthiophen-2-yl)boronic acid is Cc1csc(B(O)O)c1.
What is the InChIKey of (4-methylthiophen-2-yl)boronic acid?
The InChIKey is DFUMIZDUIJNUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BO2S/c1-4-2-5(6(7)8)9-3-4/h2-3,7-8H,1H3.
What are the key properties of (4-methylthiophen-2-yl)boronic acid?
(4-methylthiophen-2-yl)boronic acid has a molecular weight of 141.99 g/mol, XLogP of -0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylthiophen-2-yl)boronic acid is sourced from PubChem (CID 2734373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).