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Molecule
1-(6-Methylpyridin-3-Yl)-2-[4-(Methylsulfonyl)Phenyl]Ethanone
CAS: 221615-75-4 · C15H15NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 221615-75-4
- Molecular Formula
- C15H15NO3S
- Molecular Mass
- 289.36 g/mol
Identifiers
CAS Registry Number
221615-75-4
SMILES
Cc1ccc(C(=O)Cc2ccc(S(C)(=O)=O)cc2)cn1
InChI Key
YBFHILNBYXCJKD-UHFFFAOYSA-N
InChI
InChI=1S/C15H15NO3S/c1-11-3-6-13(10-16-11)15(17)9-12-4-7-14(8-5-12)20(2,18)19/h3-8,10H,9H2,1-2H3
Names and Synonyms
- 1-(6-Methylpyridin-3-Yl)-2-[4-(Methylsulfonyl)Phenyl]Ethanone Systematic Name
- Ethanone, 1-(6-methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]- Synonym
- 1-(6-Methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]ethanone Synonym
- 1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone Synonym
- 2-(4-Mesylphenyl)-1-(6-methylpyridin-3-yl)-ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.36 g/mol | CAS Common Chemistry |
| 289.356 g/mol | RDKit | |
| 289.349 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CN=C(C=C1)C)CC2=CC=C(C=C2)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H15NO3S/c1-11-3-6-13(10-16-11)15(17)9-12-4-7-14(8-5-12)20(2,18)19/h3-8,10H,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YBFHILNBYXCJKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.1 Ų | RDKit |
| LogP | 2.2189200000000007 | RDKit |
| 2.2189 | RDKit | |
| Molar Refractivity | 76.56030000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 289.07726434000006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 289.36 g/mol. Edit any field — others recompute live.
