[2-bromo-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy thiohypofluorite

C11H15BrFN3OS — CID 143990528

IUPAC[2-bromo-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy thiohypofluorite
SMILESCCN1CCN(c2ccc(OSF)c(Br)n2)CC1
InChIInChI=1S/C11H15BrFN3OS/c1-2-15-5-7-16(8-6-15)10-4-3-9(17-18-13)11(12)14-10/h3-4H,2,5-8H2,1H3
InChIKeyXGMZALOXYDIRQU-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.90
Rot. Bonds4

About [2-bromo-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy thiohypofluorite

[2-bromo-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy thiohypofluorite (PubChem CID 143990528) has the molecular formula C11H15BrFN3OS and a molecular weight of 336.23 g/mol. Its IUPAC name is [2-bromo-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy thiohypofluorite.

Molecular Properties

Compound Name[2-bromo-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy thiohypofluorite
PubChem CID143990528
Molecular FormulaC11H15BrFN3OS
Molecular Weight336.23 g/mol
Exact Mass335.01
IUPAC Name[2-bromo-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy thiohypofluorite
SMILESCCN1CCN(c2ccc(OSF)c(Br)n2)CC1
InChIInChI=1S/C11H15BrFN3OS/c1-2-15-5-7-16(8-6-15)10-4-3-9(17-18-13)11(12)14-10/h3-4H,2,5-8H2,1H3
InChIKeyXGMZALOXYDIRQU-UHFFFAOYSA-N
XLogP2.90
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy thiohypofluorite?
The IUPAC name of [2-bromo-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy thiohypofluorite (CID 143990528) is [2-bromo-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy thiohypofluorite.
What is the SMILES notation for [2-bromo-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy thiohypofluorite?
The canonical SMILES for [2-bromo-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy thiohypofluorite is CCN1CCN(c2ccc(OSF)c(Br)n2)CC1.
What is the InChIKey of [2-bromo-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy thiohypofluorite?
The InChIKey is XGMZALOXYDIRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFN3OS/c1-2-15-5-7-16(8-6-15)10-4-3-9(17-18-13)11(12)14-10/h3-4H,2,5-8H2,1H3.
What are the key properties of [2-bromo-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy thiohypofluorite?
[2-bromo-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy thiohypofluorite has a molecular weight of 336.23 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-(4-ethylpiperazin-1-yl)-3-pyridinyl]oxy thiohypofluorite is sourced from PubChem (CID 143990528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).