2-[2-methyl-5-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]-1-phenylethanone bromide

C22H22BrNOS — CID 2894365

IUPAC2-[2-methyl-5-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]-1-phenylethanone bromide
SMILESCc1ccc(CCSc2ccccc2)c[n+]1CC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C22H22NOS.BrH/c1-18-12-13-19(14-15-25-21-10-6-3-7-11-21)16-23(18)17-22(24)20-8-4-2-5-9-20;/h2-13,16H,14-15,17H2,1H3;1H/q+1;/p-1
InChIKeyYYLCWAYHRLXMBJ-UHFFFAOYSA-M
MW428.40 g/mol
LogP1.50
Rot. Bonds7

About 2-[2-methyl-5-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]-1-phenylethanone bromide

2-[2-methyl-5-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]-1-phenylethanone bromide (PubChem CID 2894365) has the molecular formula C22H22BrNOS and a molecular weight of 428.40 g/mol. Its IUPAC name is 2-[2-methyl-5-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[2-methyl-5-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]-1-phenylethanone bromide
PubChem CID2894365
Molecular FormulaC22H22BrNOS
Molecular Weight428.40 g/mol
Exact Mass427.06
IUPAC Name2-[2-methyl-5-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]-1-phenylethanone bromide
SMILESCc1ccc(CCSc2ccccc2)c[n+]1CC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C22H22NOS.BrH/c1-18-12-13-19(14-15-25-21-10-6-3-7-11-21)16-23(18)17-22(24)20-8-4-2-5-9-20;/h2-13,16H,14-15,17H2,1H3;1H/q+1;/p-1
InChIKeyYYLCWAYHRLXMBJ-UHFFFAOYSA-M
XLogP1.50
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone
CID 2298833
4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
CID 64926976
2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
CID 12528659
2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide
CID 12747341
2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone
CID 22462652
1-methyl-4-[2-(4-phenylphenyl)ethylsulfanyl]benzene
CID 162410054
2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone
CID 22220741
1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
CID 14438050
benzoic acid;2-phenylsulfanylethanol
CID 71357973
1-(4-phenacylsulfanylphenyl)propan-1-one
CID 82164519

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[2-methyl-5-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]-1-phenylethanone bromide (CID 2894365) is 2-[2-methyl-5-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[2-methyl-5-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[2-methyl-5-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]-1-phenylethanone bromide is Cc1ccc(CCSc2ccccc2)c[n+]1CC(=O)c1ccccc1.[Br-].
What is the InChIKey of 2-[2-methyl-5-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]-1-phenylethanone bromide?
The InChIKey is YYLCWAYHRLXMBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22NOS.BrH/c1-18-12-13-19(14-15-25-21-10-6-3-7-11-21)16-23(18)17-22(24)20-8-4-2-5-9-20;/h2-13,16H,14-15,17H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[2-methyl-5-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]-1-phenylethanone bromide?
2-[2-methyl-5-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 428.40 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(2-phenylsulfanylethyl)pyridin-1-ium-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 2894365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).