2,6-bis(4-methoxyphenyl)-4-methylsulfanylpyrylium

C20H19O3S+ — CID 12672455

IUPAC2,6-bis(4-methoxyphenyl)-4-methylsulfanylpyrylium
SMILESCOc1ccc(-c2cc(SC)cc(-c3ccc(OC)cc3)[o+]2)cc1
InChIInChI=1S/C20H19O3S/c1-21-16-8-4-14(5-9-16)19-12-18(24-3)13-20(23-19)15-6-10-17(22-2)11-7-15/h4-13H,1-3H3/q+1
InChIKeyAIQVNSQWFTXUPM-UHFFFAOYSA-N
MW339.44 g/mol
LogP5.63
Rot. Bonds5

About 2,6-bis(4-methoxyphenyl)-4-methylsulfanylpyrylium

2,6-bis(4-methoxyphenyl)-4-methylsulfanylpyrylium (PubChem CID 12672455) has the molecular formula C20H19O3S+ and a molecular weight of 339.44 g/mol. Its IUPAC name is 2,6-bis(4-methoxyphenyl)-4-methylsulfanylpyrylium.

Molecular Properties

Compound Name2,6-bis(4-methoxyphenyl)-4-methylsulfanylpyrylium
PubChem CID12672455
Molecular FormulaC20H19O3S+
Molecular Weight339.44 g/mol
Exact Mass339.10
IUPAC Name2,6-bis(4-methoxyphenyl)-4-methylsulfanylpyrylium
SMILESCOc1ccc(-c2cc(SC)cc(-c3ccc(OC)cc3)[o+]2)cc1
InChIInChI=1S/C20H19O3S/c1-21-16-8-4-14(5-9-16)19-12-18(24-3)13-20(23-19)15-6-10-17(22-2)11-7-15/h4-13H,1-3H3/q+1
InChIKeyAIQVNSQWFTXUPM-UHFFFAOYSA-N
XLogP5.63
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-methoxyphenyl)-4-methylsulfanylpyrylium?
The IUPAC name of 2,6-bis(4-methoxyphenyl)-4-methylsulfanylpyrylium (CID 12672455) is 2,6-bis(4-methoxyphenyl)-4-methylsulfanylpyrylium.
What is the SMILES notation for 2,6-bis(4-methoxyphenyl)-4-methylsulfanylpyrylium?
The canonical SMILES for 2,6-bis(4-methoxyphenyl)-4-methylsulfanylpyrylium is COc1ccc(-c2cc(SC)cc(-c3ccc(OC)cc3)[o+]2)cc1.
What is the InChIKey of 2,6-bis(4-methoxyphenyl)-4-methylsulfanylpyrylium?
The InChIKey is AIQVNSQWFTXUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19O3S/c1-21-16-8-4-14(5-9-16)19-12-18(24-3)13-20(23-19)15-6-10-17(22-2)11-7-15/h4-13H,1-3H3/q+1.
What are the key properties of 2,6-bis(4-methoxyphenyl)-4-methylsulfanylpyrylium?
2,6-bis(4-methoxyphenyl)-4-methylsulfanylpyrylium has a molecular weight of 339.44 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-methoxyphenyl)-4-methylsulfanylpyrylium is sourced from PubChem (CID 12672455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).