(5-acetylthiophen-3-yl)boronic acid

C6H7BO3S — CID 23005444

IUPAC(5-acetylthiophen-3-yl)boronic acid
SMILESCC(=O)c1cc(B(O)O)cs1
InChIInChI=1S/C6H7BO3S/c1-4(8)6-2-5(3-11-6)7(9)10/h2-3,9-10H,1H3
InChIKeyABXWZNDYRCDJSC-UHFFFAOYSA-N
MW170.00 g/mol
LogP-0.37
Rot. Bonds2

About (5-acetylthiophen-3-yl)boronic acid

(5-acetylthiophen-3-yl)boronic acid (PubChem CID 23005444) has the molecular formula C6H7BO3S and a molecular weight of 170.00 g/mol. Its IUPAC name is (5-acetylthiophen-3-yl)boronic acid.

Molecular Properties

Compound Name(5-acetylthiophen-3-yl)boronic acid
PubChem CID23005444
Molecular FormulaC6H7BO3S
Molecular Weight170.00 g/mol
Exact Mass170.02
IUPAC Name(5-acetylthiophen-3-yl)boronic acid
SMILESCC(=O)c1cc(B(O)O)cs1
InChIInChI=1S/C6H7BO3S/c1-4(8)6-2-5(3-11-6)7(9)10/h2-3,9-10H,1H3
InChIKeyABXWZNDYRCDJSC-UHFFFAOYSA-N
XLogP-0.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.00
LogP ≤ 5-0.37
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-acetylthiophen-3-yl)boronic acid?
The IUPAC name of (5-acetylthiophen-3-yl)boronic acid (CID 23005444) is (5-acetylthiophen-3-yl)boronic acid.
What is the SMILES notation for (5-acetylthiophen-3-yl)boronic acid?
The canonical SMILES for (5-acetylthiophen-3-yl)boronic acid is CC(=O)c1cc(B(O)O)cs1.
What is the InChIKey of (5-acetylthiophen-3-yl)boronic acid?
The InChIKey is ABXWZNDYRCDJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BO3S/c1-4(8)6-2-5(3-11-6)7(9)10/h2-3,9-10H,1H3.
What are the key properties of (5-acetylthiophen-3-yl)boronic acid?
(5-acetylthiophen-3-yl)boronic acid has a molecular weight of 170.00 g/mol, XLogP of -0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetylthiophen-3-yl)boronic acid is sourced from PubChem (CID 23005444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).