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Molecule
Vitamin U
CAS: 1115-84-0 · C6H14ClNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1115-84-0
- Molecular Formula
- C6H14ClNO2S
- Molecular Mass
- 199.70 g/mol
Identifiers
CAS Registry Number
1115-84-0
SMILES
C[S+](C)CC[C@H](N)C(=O)[O-].Cl
InChI Key
MYGVPKMVGSXPCQ-JEDNCBNOSA-N
InChI
InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
Names and Synonyms
- Vitamin U Common Name
- Sulfonium, [(3S)-3-amino-3-carboxypropyl]dimethyl-, chloride (1:1) Synonym
- Sulfonium, (3-amino-3-carboxypropyl)dimethyl-, chloride, L- Synonym
- Sulfonium, (3-amino-3-carboxypropyl)dimethyl-, chloride, (S)- Synonym
- Vitamin U Synonym
- Sulfonium, [(3S)-3-amino-3-carboxypropyl]dimethyl-, chloride Synonym
- Methylmethioninesulfonium chloride Synonym
- L-Methylmethionine sulfonium chloride Synonym
- Cabagin Synonym
- S-Methylmethionine sulfonium chloride Synonym
- L-Methionine methylsulfonium chloride Synonym
- S-Methylmethionine chloride Synonym
- Ardesyl Synonym
- Yucron Synonym
- Epadyn U Synonym
- Merastom Synonym
- U-Vit Synonym
- Cabagin U Synonym
- Methionine-S-methyl sulfonium chloride Synonym
- MMSC Synonym
- Vitas U 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/t5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MYGVPKMVGSXPCQ-JEDNCBNOSA-N | CAS Common Chemistry |
| Melting Point | 134 °C (decomp) | CAS Common Chemistry |
| Name | Vitamin U | 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...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
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.
