[3-fluoro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]boronic acid

C12H12BFN2O2S — CID 79706694

IUPAC[3-fluoro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]boronic acid
SMILESCc1ccnc(SCc2cc(F)cc(B(O)O)c2)n1
InChIInChI=1S/C12H12BFN2O2S/c1-8-2-3-15-12(16-8)19-7-9-4-10(13(17)18)6-11(14)5-9/h2-6,17-18H,7H2,1H3
InChIKeyATLYPDVJDJHVIX-UHFFFAOYSA-N
MW278.12 g/mol
LogP0.90
Rot. Bonds4

About [3-fluoro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]boronic acid

[3-fluoro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]boronic acid (PubChem CID 79706694) has the molecular formula C12H12BFN2O2S and a molecular weight of 278.12 g/mol. Its IUPAC name is [3-fluoro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]boronic acid
PubChem CID79706694
Molecular FormulaC12H12BFN2O2S
Molecular Weight278.12 g/mol
Exact Mass278.07
IUPAC Name[3-fluoro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]boronic acid
SMILESCc1ccnc(SCc2cc(F)cc(B(O)O)c2)n1
InChIInChI=1S/C12H12BFN2O2S/c1-8-2-3-15-12(16-8)19-7-9-4-10(13(17)18)6-11(14)5-9/h2-6,17-18H,7H2,1H3
InChIKeyATLYPDVJDJHVIX-UHFFFAOYSA-N
XLogP0.90
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 50.90
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 [3-fluoro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]boronic acid (CID 79706694) is [3-fluoro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]boronic acid is Cc1ccnc(SCc2cc(F)cc(B(O)O)c2)n1.
What is the InChIKey of [3-fluoro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]boronic acid?
The InChIKey is ATLYPDVJDJHVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BFN2O2S/c1-8-2-3-15-12(16-8)19-7-9-4-10(13(17)18)6-11(14)5-9/h2-6,17-18H,7H2,1H3.
What are the key properties of [3-fluoro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]boronic acid?
[3-fluoro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]boronic acid has a molecular weight of 278.12 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 79706694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).