[3-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]boronic acid

C12H13BN2O3S — CID 63696954

IUPAC[3-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]boronic acid
SMILESOB(O)c1cccc(OCCSc2ccncn2)c1
InChIInChI=1S/C12H13BN2O3S/c16-13(17)10-2-1-3-11(8-10)18-6-7-19-12-4-5-14-9-15-12/h1-5,8-9,16-17H,6-7H2
InChIKeyGRRBRRBPQBKBGN-UHFFFAOYSA-N
MW276.13 g/mol
LogP0.33
Rot. Bonds6

About [3-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]boronic acid

[3-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]boronic acid (PubChem CID 63696954) has the molecular formula C12H13BN2O3S and a molecular weight of 276.13 g/mol. Its IUPAC name is [3-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]boronic acid
PubChem CID63696954
Molecular FormulaC12H13BN2O3S
Molecular Weight276.13 g/mol
Exact Mass276.07
IUPAC Name[3-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]boronic acid
SMILESOB(O)c1cccc(OCCSc2ccncn2)c1
InChIInChI=1S/C12H13BN2O3S/c16-13(17)10-2-1-3-11(8-10)18-6-7-19-12-4-5-14-9-15-12/h1-5,8-9,16-17H,6-7H2
InChIKeyGRRBRRBPQBKBGN-UHFFFAOYSA-N
XLogP0.33
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]boronic acid?
The IUPAC name of [3-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]boronic acid (CID 63696954) is [3-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]boronic acid.
What is the SMILES notation for [3-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]boronic acid?
The canonical SMILES for [3-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]boronic acid is OB(O)c1cccc(OCCSc2ccncn2)c1.
What is the InChIKey of [3-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]boronic acid?
The InChIKey is GRRBRRBPQBKBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BN2O3S/c16-13(17)10-2-1-3-11(8-10)18-6-7-19-12-4-5-14-9-15-12/h1-5,8-9,16-17H,6-7H2.
What are the key properties of [3-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]boronic acid?
[3-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]boronic acid has a molecular weight of 276.13 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]boronic acid is sourced from PubChem (CID 63696954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).