(3-oxothiophen-2-yl)boronic acid

C4H5BO3S — CID 70229964

IUPAC(3-oxothiophen-2-yl)boronic acid
SMILESO=C1C=CSC1B(O)O
InChIInChI=1S/C4H5BO3S/c6-3-1-2-9-4(3)5(7)8/h1-2,4,7-8H
InChIKeyWSLRELZZPIQNDP-UHFFFAOYSA-N
MW143.96 g/mol
LogP-0.80
Rot. Bonds1

About (3-oxothiophen-2-yl)boronic acid

(3-oxothiophen-2-yl)boronic acid (PubChem CID 70229964) has the molecular formula C4H5BO3S and a molecular weight of 143.96 g/mol. Its IUPAC name is (3-oxothiophen-2-yl)boronic acid.

Molecular Properties

Compound Name(3-oxothiophen-2-yl)boronic acid
PubChem CID70229964
Molecular FormulaC4H5BO3S
Molecular Weight143.96 g/mol
Exact Mass144.01
IUPAC Name(3-oxothiophen-2-yl)boronic acid
SMILESO=C1C=CSC1B(O)O
InChIInChI=1S/C4H5BO3S/c6-3-1-2-9-4(3)5(7)8/h1-2,4,7-8H
InChIKeyWSLRELZZPIQNDP-UHFFFAOYSA-N
XLogP-0.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.96
LogP ≤ 5-0.80
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 (3-oxothiophen-2-yl)boronic acid?
The IUPAC name of (3-oxothiophen-2-yl)boronic acid (CID 70229964) is (3-oxothiophen-2-yl)boronic acid.
What is the SMILES notation for (3-oxothiophen-2-yl)boronic acid?
The canonical SMILES for (3-oxothiophen-2-yl)boronic acid is O=C1C=CSC1B(O)O.
What is the InChIKey of (3-oxothiophen-2-yl)boronic acid?
The InChIKey is WSLRELZZPIQNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BO3S/c6-3-1-2-9-4(3)5(7)8/h1-2,4,7-8H.
What are the key properties of (3-oxothiophen-2-yl)boronic acid?
(3-oxothiophen-2-yl)boronic acid has a molecular weight of 143.96 g/mol, XLogP of -0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxothiophen-2-yl)boronic acid is sourced from PubChem (CID 70229964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).