[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]boronic acid

C14H16BNO2S — CID 102925548

IUPAC[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]boronic acid
SMILESCc1cc(C)nc(SCc2cccc(B(O)O)c2)c1
InChIInChI=1S/C14H16BNO2S/c1-10-6-11(2)16-14(7-10)19-9-12-4-3-5-13(8-12)15(17)18/h3-8,17-18H,9H2,1-2H3
InChIKeyMEVRIGXDGLHWNN-UHFFFAOYSA-N
MW273.17 g/mol
LogP1.67
Rot. Bonds4

About [3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]boronic acid

[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]boronic acid (PubChem CID 102925548) has the molecular formula C14H16BNO2S and a molecular weight of 273.17 g/mol. Its IUPAC name is [3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]boronic acid
PubChem CID102925548
Molecular FormulaC14H16BNO2S
Molecular Weight273.17 g/mol
Exact Mass273.10
IUPAC Name[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]boronic acid
SMILESCc1cc(C)nc(SCc2cccc(B(O)O)c2)c1
InChIInChI=1S/C14H16BNO2S/c1-10-6-11(2)16-14(7-10)19-9-12-4-3-5-13(8-12)15(17)18/h3-8,17-18H,9H2,1-2H3
InChIKeyMEVRIGXDGLHWNN-UHFFFAOYSA-N
XLogP1.67
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 51.67
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-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]boronic acid (CID 102925548) is [3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]boronic acid is Cc1cc(C)nc(SCc2cccc(B(O)O)c2)c1.
What is the InChIKey of [3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]boronic acid?
The InChIKey is MEVRIGXDGLHWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BNO2S/c1-10-6-11(2)16-14(7-10)19-9-12-4-3-5-13(8-12)15(17)18/h3-8,17-18H,9H2,1-2H3.
What are the key properties of [3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]boronic acid?
[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]boronic acid has a molecular weight of 273.17 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 102925548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).