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Molecule
Methionine Sulfoxide
CAS: 3226-65-1 · C5H11NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3226-65-1
- Molecular Formula
- C5H11NO3S
- Molecular Mass
- 165.21 g/mol
Identifiers
CAS Registry Number
3226-65-1
SMILES
CS(=O)CC[C@H](N)C(=O)O
InChI Key
QEFRNWWLZKMPFJ-YGVKFDHGSA-N
InChI
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1
Names and Synonyms
- Methionine Sulfoxide Common Name
- L-Methionine, S-oxide Synonym
- Butyric acid, 2-amino-4-(methylsulfinyl)-, L- Synonym
- Butanoic acid, 2-amino-4-(methylsulfinyl)-, (2S)- Synonym
- L-Methionine sulfoxide Synonym
- Methionine sulfoxide Synonym
- 3: PN: WO2011158590 PAGE: 34 claimed protein Synonym
- (2S)-2-Amino-4-(methylsulfinyl)butanoic acid 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 | |
| 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)/t4-,10?/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QEFRNWWLZKMPFJ-YGVKFDHGSA-N | 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...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
