2-[4-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide

C21H19BrFNOS — CID 2827177

IUPAC2-[4-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1ccc(CCSc2ccc(F)cc2)cc1)c1ccccc1.[Br-]
InChIInChI=1S/C21H19FNOS.BrH/c22-19-6-8-20(9-7-19)25-15-12-17-10-13-23(14-11-17)16-21(24)18-4-2-1-3-5-18;/h1-11,13-14H,12,15-16H2;1H/q+1;/p-1
InChIKeyLAYJKDMDHKHXFD-UHFFFAOYSA-M
MW432.36 g/mol
LogP1.33
Rot. Bonds7

About 2-[4-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide

2-[4-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide (PubChem CID 2827177) has the molecular formula C21H19BrFNOS and a molecular weight of 432.36 g/mol. Its IUPAC name is 2-[4-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[4-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide
PubChem CID2827177
Molecular FormulaC21H19BrFNOS
Molecular Weight432.36 g/mol
Exact Mass431.04
IUPAC Name2-[4-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(C[n+]1ccc(CCSc2ccc(F)cc2)cc1)c1ccccc1.[Br-]
InChIInChI=1S/C21H19FNOS.BrH/c22-19-6-8-20(9-7-19)25-15-12-17-10-13-23(14-11-17)16-21(24)18-4-2-1-3-5-18;/h1-11,13-14H,12,15-16H2;1H/q+1;/p-1
InChIKeyLAYJKDMDHKHXFD-UHFFFAOYSA-M
XLogP1.33
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[4-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide (CID 2827177) is 2-[4-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[4-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[4-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide is O=C(C[n+]1ccc(CCSc2ccc(F)cc2)cc1)c1ccccc1.[Br-].
What is the InChIKey of 2-[4-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
The InChIKey is LAYJKDMDHKHXFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19FNOS.BrH/c22-19-6-8-20(9-7-19)25-15-12-17-10-13-23(14-11-17)16-21(24)18-4-2-1-3-5-18;/h1-11,13-14H,12,15-16H2;1H/q+1;/p-1.
What are the key properties of 2-[4-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide?
2-[4-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 432.36 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluorophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 2827177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).