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Molecule
L-Methionine, Methyl Ester, Hydrochloride
CAS: 2491-18-1 · C6H14ClNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2491-18-1
- Molecular Formula
- C6H14ClNO2S
- Molecular Mass
- 199.70 g/mol
Identifiers
CAS Registry Number
2491-18-1
SMILES
COC(=O)[C@@H](N)CCSC.Cl
InChI Key
MEVUPUNLVKELNV-JEDNCBNOSA-N
InChI
InChI=1S/C6H13NO2S.ClH/c1-9-6(8)5(7)3-4-10-2;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
Names and Synonyms
- L-Methionine, Methyl Ester, Hydrochloride Synonym
- L-Methionine, methyl ester, hydrochloride (1:1) Synonym
- L-Methionine, methyl ester, hydrochloride Synonym
- Methionine, methyl ester, hydrochloride, L- Synonym
- Methionine methyl ester hydrochloride Synonym
- Methyl (S)-methioninate hydrochloride Synonym
- (S)-Methionine methyl ester hydrochloride Synonym
- Methyl L-methioninate hydrochloride Synonym
- NSC 522231 Synonym
- (S)-2-Amino-4-methylsulfanylbutanoic acid methyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.70 g/mol | CAS Common Chemistry |
| 199.70300000000003 g/mol | RDKit | |
| 199.703 g/mol | RDKit | |
| 199.693 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C(N)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO2S.ClH/c1-9-6(8)5(7)3-4-10-2;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MEVUPUNLVKELNV-JEDNCBNOSA-N | CAS Common Chemistry |
| Melting Point | 159-161 °C | CAS Common Chemistry |
| Name | L-Methionine, methyl ester, hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.6616000000000002 | RDKit |
| 0.6616 | RDKit | |
| Molar Refractivity | 50.23840000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 199.043377368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 199.70 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14ClNO2S.
