2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-naphthalen-2-ylethanone

C19H17O2S+ — CID 5026999

IUPAC2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-naphthalen-2-ylethanone
SMILESCc1cc(SCC(=O)c2ccc3ccccc3c2)cc(C)[o+]1
InChIInChI=1S/C19H17O2S/c1-13-9-18(10-14(2)21-13)22-12-19(20)17-8-7-15-5-3-4-6-16(15)11-17/h3-11H,12H2,1-2H3/q+1
InChIKeyOCNJBJICKKCMAX-UHFFFAOYSA-N
MW309.41 g/mol
LogP5.31
Rot. Bonds4

About 2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-naphthalen-2-ylethanone

2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-naphthalen-2-ylethanone (PubChem CID 5026999) has the molecular formula C19H17O2S+ and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-naphthalen-2-ylethanone.

Molecular Properties

Compound Name2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-naphthalen-2-ylethanone
PubChem CID5026999
Molecular FormulaC19H17O2S+
Molecular Weight309.41 g/mol
Exact Mass309.09
IUPAC Name2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-naphthalen-2-ylethanone
SMILESCc1cc(SCC(=O)c2ccc3ccccc3c2)cc(C)[o+]1
InChIInChI=1S/C19H17O2S/c1-13-9-18(10-14(2)21-13)22-12-19(20)17-8-7-15-5-3-4-6-16(15)11-17/h3-11H,12H2,1-2H3/q+1
InChIKeyOCNJBJICKKCMAX-UHFFFAOYSA-N
XLogP5.31
TPSA28.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.41
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-2-naphthalen-2-ylsulfanylethanone
CID 43411868
2-tert-butylsulfanyl-1-naphthalen-2-ylethanone
CID 60645601
1-(4-iodophenyl)-2-naphthalen-2-ylsulfanylethanone
CID 43218764
1-(4-chlorophenyl)-2-naphthalen-2-ylsulfanylethanone
CID 840044
1-(3-chloro-4-methoxyphenyl)-2-naphthalen-2-ylsulfanylethanone
CID 7489262
1-(3-fluorophenyl)-2-naphthalen-2-ylsulfanylethanone
CID 43226526
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
1-(3,5-dimethylphenyl)-2-phenylsulfanylethanone
CID 65142436
1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43218862
1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone
CID 43218398
triethyl-(2-naphthalen-2-yl-2-oxoethyl)azanium
CID 130452133
1-naphthalen-2-ylsulfanylpentan-2-one
CID 62042537

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-naphthalen-2-ylethanone?
The IUPAC name of 2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-naphthalen-2-ylethanone (CID 5026999) is 2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-naphthalen-2-ylethanone.
What is the SMILES notation for 2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-naphthalen-2-ylethanone?
The canonical SMILES for 2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-naphthalen-2-ylethanone is Cc1cc(SCC(=O)c2ccc3ccccc3c2)cc(C)[o+]1.
What is the InChIKey of 2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-naphthalen-2-ylethanone?
The InChIKey is OCNJBJICKKCMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17O2S/c1-13-9-18(10-14(2)21-13)22-12-19(20)17-8-7-15-5-3-4-6-16(15)11-17/h3-11H,12H2,1-2H3/q+1.
What are the key properties of 2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-naphthalen-2-ylethanone?
2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-naphthalen-2-ylethanone has a molecular weight of 309.41 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylpyrylium-4-yl)sulfanyl-1-naphthalen-2-ylethanone is sourced from PubChem (CID 5026999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).