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Molecule
S-Methylcysteine
CAS: 1187-84-4 · C4H9NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1187-84-4
- Molecular Formula
- C4H9NO2S
- Molecular Mass
- 135.19 g/mol
Identifiers
CAS Registry Number
1187-84-4
SMILES
CSC[C@H](N)C(=O)O
InChI Key
IDIDJDIHTAOVLG-VKHMYHEASA-N
InChI
InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Names and Synonyms
- S-Methylcysteine Synonym
- L-Cysteine, S-methyl- Synonym
- Alanine, 3-(methylthio)-, L- Synonym
- S-Methyl-L-cysteine Synonym
- S-Methylcysteine Synonym
- L-S-Methylcysteine Synonym
- 3-(Methylthio)alanine Synonym
- (-)-S-Methyl-L-cysteine Synonym
- S-Methyl-(R)-cysteine Synonym
- NSC 15387 Synonym
- (2R)-2-Amino-3-(methylsulfanyl)propanoic acid Synonym
- (2R)-2-Azaniumyl-3-methylsulfanylpropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.19 g/mol | CAS Common Chemistry |
| 135.18800000000002 g/mol | RDKit | |
| 135.188 g/mol | RDKit | |
| 135.181 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/S-Methylcysteine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CSC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IDIDJDIHTAOVLG-VKHMYHEASA-N | CAS Common Chemistry |
| Melting Point | 248 °C (decomp) | CAS Common Chemistry |
| Name | (-)-S-Methyl-L-cysteine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | -0.2387000000000002 | RDKit |
| -0.2387 | RDKit | |
| Molar Refractivity | 33.993199999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 135.035399528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| 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 = 135.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO2S.
