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Molecule
Dl-Methionine Methylsulfonium Chloride
CAS: 3493-12-7 · C6H14ClNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3493-12-7
- Molecular Formula
- C6H14ClNO2S
- Molecular Mass
- 199.70 g/mol
Identifiers
CAS Registry Number
3493-12-7
SMILES
C[S+](C)CCC(N)C(=O)[O-].Cl
InChI Key
MYGVPKMVGSXPCQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H
Names and Synonyms
- Dl-Methionine Methylsulfonium Chloride Synonym
- Sulfonium, (3-amino-3-carboxypropyl)dimethyl-, chloride (1:1) Synonym
- Sulfonium, (3-amino-3-carboxypropyl)dimethyl-, chloride, DL- Synonym
- Sulfonium, (3-amino-3-carboxypropyl)dimethyl-, chloride, (±)- Synonym
- Sulfonium, (3-amino-3-carboxypropyl)dimethyl-, chloride Synonym
- dl-Methionine methylsulphonium chloride Synonym
- DL-Methionine methylsulfonium chloride Synonym
- γ-Dimethylsulfonium-α-aminobutyric acid chloride Synonym
- (3-Amino-3-carboxypropyl)dimethylsulfonium chloride Synonym
- (3-Amino-3-carboxypropyl)dimethylsulfanium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.70 g/mol | CAS Common Chemistry |
| 199.703 g/mol | RDKit | |
| 199.693 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O=C(O)C(N)CC[S+](C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MYGVPKMVGSXPCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137-138 °C (decomp) | CAS Common Chemistry |
| Name | DL-Methionine methylsulfonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.15 Ų | RDKit |
| LogP | -1.2465999999999988 | RDKit |
| -1.2466 | RDKit | |
| Molar Refractivity | 48.92740000000003 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...
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200 ppm
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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.
