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

C22H22NOS+ — CID 2255904

IUPAC2-[4-[2-(4-methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone
SMILESCc1ccc(SCCc2cc[n+](CC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C22H22NOS/c1-18-7-9-21(10-8-18)25-16-13-19-11-14-23(15-12-19)17-22(24)20-5-3-2-4-6-20/h2-12,14-15H,13,16-17H2,1H3/q+1
InChIKeyHACBPJGQESTUMV-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.50
Rot. Bonds7

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

2-[4-[2-(4-methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone (PubChem CID 2255904) has the molecular formula C22H22NOS+ and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[4-[2-(4-methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[2-(4-methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone
PubChem CID2255904
Molecular FormulaC22H22NOS+
Molecular Weight348.49 g/mol
Exact Mass348.14
IUPAC Name2-[4-[2-(4-methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone
SMILESCc1ccc(SCCc2cc[n+](CC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C22H22NOS/c1-18-7-9-21(10-8-18)25-16-13-19-11-14-23(15-12-19)17-22(24)20-5-3-2-4-6-20/h2-12,14-15H,13,16-17H2,1H3/q+1
InChIKeyHACBPJGQESTUMV-UHFFFAOYSA-N
XLogP4.50
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-[2-(4-methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone (CID 2255904) is 2-[4-[2-(4-methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-[2-(4-methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-[2-(4-methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone is Cc1ccc(SCCc2cc[n+](CC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone?
The InChIKey is HACBPJGQESTUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NOS/c1-18-7-9-21(10-8-18)25-16-13-19-11-14-23(15-12-19)17-22(24)20-5-3-2-4-6-20/h2-12,14-15H,13,16-17H2,1H3/q+1.
What are the key properties of 2-[4-[2-(4-methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone?
2-[4-[2-(4-methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone has a molecular weight of 348.49 g/mol, XLogP of 4.50, 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-methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 2255904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).