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S-Methyl-L-Cysteine Sulfoxide
CAS: 6853-87-8 | C4H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6853-87-8
Molecular Formula:
C4H9NO3S
Molecular Mass:
151.19 g/mol
Names and Synonyms:
S-Methyl-L-Cysteine Sulfoxide
L-Cysteine, S-methyl-, S-oxide
Alanine, 3-(methylsulfinyl)-, L-
L-Alanine, 3-(methylsulfinyl)-
S-Methyl-L-cysteine sulfoxide
S-Methylcysteine sulfoxide
S-Methylcysteine S-oxide
NSC 226572
Kale anemia factor
(2R)-2-Azaniumyl-3-methylsulfinylpropanoate
Identifiers:
SMILES:
CS(=O)C[C@H](N)C(=O)O
InChI:
InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1
Key Properties
Melting Point
169-170 °C
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 | 151.19 g/mol | CAS Common Chemistry |
| 151.187 g/mol | RDKit | |
| 151.030314148 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CS(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZLHPCSGGOGHFW-BUKSALPDSA-N | CAS Common Chemistry |
| Melting Point | 169-170 °C | CAS Common Chemistry |
| Name | S-Methyl-L-cysteine sulfoxide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | -1.2231999999999987 | RDKit |
| Molar Refractivity | 34.544599999999996 | RDKit |
