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(±)-Methionine Sulfone
CAS: 820-10-0 | C5H11NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
820-10-0
Molecular Formula:
C5H11NO4S
Molecular Mass:
181.21 g/mol
Names and Synonyms:
(±)-Methionine Sulfone
Methionine, S,S-dioxide
Butyric acid, 2-amino-4-(methylsulfonyl)-, DL-
Butanoic acid, 2-amino-4-(methylsulfonyl)-
DL-Methionine sulfone
(±)-Methionine sulfone
DL-Methionine S,S-dioxide
Methionine sulfone
NSC 62968
2-Amino-4-(methylsulfonyl)butanoic acid
2-Amino-4-methanesulfonylbutanoic acid
Identifiers:
SMILES:
CS(=O)(=O)CCC(N)C(=O)O
InChI:
InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
Key Properties
Melting Point
254 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.21 g/mol | CAS Common Chemistry |
| 181.213 g/mol | RDKit | |
| 181.040878832 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 39.939 | RDKit |
