5-fluoro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole

C11H8BFO2S — CID 140829449

IUPAC5-fluoro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(F)c(-c3cccs3)cc21
InChIInChI=1S/C11H8BFO2S/c13-10-4-7-6-15-12(14)9(7)5-8(10)11-2-1-3-16-11/h1-5,14H,6H2
InChIKeyWVIYLAQWLVULLW-UHFFFAOYSA-N
MW234.06 g/mol
LogP1.77
Rot. Bonds1

About 5-fluoro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole

5-fluoro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole (PubChem CID 140829449) has the molecular formula C11H8BFO2S and a molecular weight of 234.06 g/mol. Its IUPAC name is 5-fluoro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-fluoro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole
PubChem CID140829449
Molecular FormulaC11H8BFO2S
Molecular Weight234.06 g/mol
Exact Mass234.03
IUPAC Name5-fluoro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(F)c(-c3cccs3)cc21
InChIInChI=1S/C11H8BFO2S/c13-10-4-7-6-15-12(14)9(7)5-8(10)11-2-1-3-16-11/h1-5,14H,6H2
InChIKeyWVIYLAQWLVULLW-UHFFFAOYSA-N
XLogP1.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.06
LogP ≤ 51.77
H-Bond Donors ≤ 51
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 5-fluoro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole?
The IUPAC name of 5-fluoro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole (CID 140829449) is 5-fluoro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-fluoro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole?
The canonical SMILES for 5-fluoro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole is OB1OCc2cc(F)c(-c3cccs3)cc21.
What is the InChIKey of 5-fluoro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole?
The InChIKey is WVIYLAQWLVULLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BFO2S/c13-10-4-7-6-15-12(14)9(7)5-8(10)11-2-1-3-16-11/h1-5,14H,6H2.
What are the key properties of 5-fluoro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole?
5-fluoro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole has a molecular weight of 234.06 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole is sourced from PubChem (CID 140829449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).