2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfanylphenyl)ethanone

C20H21FNOS+ — CID 10971883

IUPAC2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)C[N+]2=C(Cc3ccc(F)cc3)CCC2)cc1
InChIInChI=1S/C20H21FNOS/c1-24-19-10-6-16(7-11-19)20(23)14-22-12-2-3-18(22)13-15-4-8-17(21)9-5-15/h4-11H,2-3,12-14H2,1H3/q+1
InChIKeyLZLFDKULNGFJHY-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.22
Rot. Bonds6

About 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfanylphenyl)ethanone

2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfanylphenyl)ethanone (PubChem CID 10971883) has the molecular formula C20H21FNOS+ and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfanylphenyl)ethanone
PubChem CID10971883
Molecular FormulaC20H21FNOS+
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Name2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)C[N+]2=C(Cc3ccc(F)cc3)CCC2)cc1
InChIInChI=1S/C20H21FNOS/c1-24-19-10-6-16(7-11-19)20(23)14-22-12-2-3-18(22)13-15-4-8-17(21)9-5-15/h4-11H,2-3,12-14H2,1H3/q+1
InChIKeyLZLFDKULNGFJHY-UHFFFAOYSA-N
XLogP4.22
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfanylphenyl)ethanone 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-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfanylphenyl)ethanone (CID 10971883) is 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfanylphenyl)ethanone is CSc1ccc(C(=O)C[N+]2=C(Cc3ccc(F)cc3)CCC2)cc1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfanylphenyl)ethanone?
The InChIKey is LZLFDKULNGFJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FNOS/c1-24-19-10-6-16(7-11-19)20(23)14-22-12-2-3-18(22)13-15-4-8-17(21)9-5-15/h4-11H,2-3,12-14H2,1H3/q+1.
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfanylphenyl)ethanone?
2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfanylphenyl)ethanone has a molecular weight of 342.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 10971883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).