[2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]boronic acid

C11H10BFN2O2S — CID 54969432

IUPAC[2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]boronic acid
SMILESOB(O)c1cc(CSc2ncccn2)ccc1F
InChIInChI=1S/C11H10BFN2O2S/c13-10-3-2-8(6-9(10)12(16)17)7-18-11-14-4-1-5-15-11/h1-6,16-17H,7H2
InChIKeyNVZNNIGSBYQMLC-UHFFFAOYSA-N
MW264.09 g/mol
LogP0.59
Rot. Bonds4

About [2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]boronic acid

[2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]boronic acid (PubChem CID 54969432) has the molecular formula C11H10BFN2O2S and a molecular weight of 264.09 g/mol. Its IUPAC name is [2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]boronic acid
PubChem CID54969432
Molecular FormulaC11H10BFN2O2S
Molecular Weight264.09 g/mol
Exact Mass264.05
IUPAC Name[2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]boronic acid
SMILESOB(O)c1cc(CSc2ncccn2)ccc1F
InChIInChI=1S/C11H10BFN2O2S/c13-10-3-2-8(6-9(10)12(16)17)7-18-11-14-4-1-5-15-11/h1-6,16-17H,7H2
InChIKeyNVZNNIGSBYQMLC-UHFFFAOYSA-N
XLogP0.59
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]boronic acid?
The IUPAC name of [2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]boronic acid (CID 54969432) is [2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]boronic acid?
The canonical SMILES for [2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]boronic acid is OB(O)c1cc(CSc2ncccn2)ccc1F.
What is the InChIKey of [2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]boronic acid?
The InChIKey is NVZNNIGSBYQMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BFN2O2S/c13-10-3-2-8(6-9(10)12(16)17)7-18-11-14-4-1-5-15-11/h1-6,16-17H,7H2.
What are the key properties of [2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]boronic acid?
[2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]boronic acid has a molecular weight of 264.09 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]boronic acid is sourced from PubChem (CID 54969432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).