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Molecule
Methionine Sulfoxide
CAS: 62697-73-8 · C5H11NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62697-73-8
- Molecular Formula
- C5H11NO3S
- Molecular Mass
- 165.21 g/mol
Identifiers
CAS Registry Number
62697-73-8
SMILES
CS(=O)CCC(N)C(=O)O
InChI Key
QEFRNWWLZKMPFJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
Names and Synonyms
- Methionine Sulfoxide Synonym
- Methionine, S-oxide Synonym
- Butanoic acid, 2-amino-4-(methylsulfinyl)-, (±)- Synonym
- Butanoic acid, 2-amino-4-(methylsulfinyl)- Synonym
- Butyric acid, α-amino-γ-(methylsulfinyl)- Synonym
- Methionine sulfoxide Synonym
- DL-Methionine sulfoxide Synonym
- dl-Methionine sulfoxide Synonym
- NSC 3084 Synonym
- 2-Amino-4-methanesulfinylbutanoic acid Synonym
- 2-Azaniumyl-4-methylsulfinylbutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.21 g/mol | CAS Common Chemistry |
| 165.21400000000003 g/mol | RDKit | |
| 165.214 g/mol | RDKit | |
| 165.207 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methionine_sulfoxide | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CCS(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=QEFRNWWLZKMPFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-230 °C | CAS Common Chemistry |
| Name | Methionine sulfoxide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | -0.8330999999999991 | RDKit |
| -0.8331 | RDKit | |
| Molar Refractivity | 39.1616 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 165.045964212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 165.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO3S.
