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Molecule
S-Methyl-L-Cysteine Sulfoxide
CAS: 6853-87-8 · C4H9NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6853-87-8
- Molecular Formula
- C4H9NO3S
- Molecular Mass
- 151.19 g/mol
Identifiers
CAS Registry Number
6853-87-8
SMILES
CS(=O)C[C@H](N)C(=O)O
InChI Key
ZZLHPCSGGOGHFW-BUKSALPDSA-N
InChI
InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1
Names and Synonyms
- S-Methyl-L-Cysteine Sulfoxide Common Name
- L-Cysteine, S-methyl-, S-oxide Synonym
- Alanine, 3-(methylsulfinyl)-, L- Synonym
- L-Alanine, 3-(methylsulfinyl)- Synonym
- S-Methyl-L-cysteine sulfoxide Synonym
- S-Methylcysteine sulfoxide Synonym
- S-Methylcysteine S-oxide Synonym
- NSC 226572 Synonym
- Kale anemia factor Synonym
- (2R)-2-Azaniumyl-3-methylsulfinylpropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.19 g/mol | CAS Common Chemistry |
| 151.187 g/mol | RDKit | |
| 151.18 g/mol | chempirical lib | |
| 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 |
| -1.2232 | RDKit | |
| Molar Refractivity | 34.544599999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 151.030314148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 151.19 g/mol. Edit any field — others recompute live.
