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Molecule
(±)-Methionine Sulfone
CAS: 820-10-0 · C5H11NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 820-10-0
- Molecular Formula
- C5H11NO4S
- Molecular Mass
- 181.21 g/mol
Identifiers
CAS Registry Number
820-10-0
SMILES
CS(=O)(=O)CCC(N)C(=O)O
InChI Key
UCUNFLYVYCGDHP-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
Names and Synonyms
- (±)-Methionine Sulfone Synonym
- Methionine, S,S-dioxide Synonym
- Butyric acid, 2-amino-4-(methylsulfonyl)-, DL- Synonym
- Butanoic acid, 2-amino-4-(methylsulfonyl)- Synonym
- DL-Methionine sulfone Synonym
- (±)-Methionine sulfone Synonym
- DL-Methionine S,S-dioxide Synonym
- Methionine sulfone Synonym
- NSC 62968 Synonym
- 2-Amino-4-(methylsulfonyl)butanoic acid Synonym
- 2-Amino-4-methanesulfonylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.21 g/mol | CAS Common Chemistry |
| 181.213 g/mol | RDKit | |
| 181.206 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)CCS(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=UCUNFLYVYCGDHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 254 °C (decomp) | CAS Common Chemistry |
| Name | (±)-Methionine sulfone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.46 Ų | RDKit |
| LogP | -1.1669999999999983 | RDKit |
| -1.167 | RDKit | |
| Molar Refractivity | 39.939 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 181.040878832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 181.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO4S.
