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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 Weight:
151.187 g/mol
Names and Synonyms:
S-Methyl-L-Cysteine Sulfoxide
(2R)-2-Azaniumyl-3-methylsulfinylpropanoate
Kale anemia factor
NSC 226572
S-Methylcysteine S-oxide
S-Methylcysteine sulfoxide
S-Methyl-L-cysteine sulfoxide
L-Alanine, 3-(methylsulfinyl)-
Alanine, 3-(methylsulfinyl)-, L-
L-Cysteine, S-methyl-, S-oxide
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 151.187 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.030314148 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 80.39 Ų | RDKit |
| Physical Properties | LogP | -1.2231999999999987 | RDKit |
| molecular_mass | 151.19 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(O)C(N)CS(=O)C | Legacy Database | |
| cas-inchi | InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1 | Legacy Database | |
| cas-inchi-key | InChIKey=ZZLHPCSGGOGHFW-BUKSALPDSA-N | Legacy Database | |
| cas-melting-point | 169-170 °C | Legacy Database | |
| cas-name | S-Methyl-L-cysteine sulfoxide | Legacy Database | |
| Molar | Molar Refractivity | 34.544599999999996 | RDKit |
