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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
Names and Synonyms:
Vitamin U
Sulfonium, [(3S)-3-amino-3-carboxypropyl]dimethyl-, chloride (1:1)
Sulfonium, (3-amino-3-carboxypropyl)dimethyl-, chloride, L-
Sulfonium, (3-amino-3-carboxypropyl)dimethyl-, chloride, (S)-
Vitamin U
Sulfonium, [(3S)-3-amino-3-carboxypropyl]dimethyl-, chloride
Methylmethioninesulfonium chloride
L-Methylmethionine sulfonium chloride
Cabagin
S-Methylmethionine sulfonium chloride
L-Methionine methylsulfonium chloride
S-Methylmethionine chloride
Ardesyl
Yucron
Epadyn U
Merastom
U-Vit
Cabagin U
Methionine-S-methyl sulfonium chloride
MMSC
Vitas U
Identifiers:
SMILES:
C[S+](C)CC[C@H](N)C(=O)[O-].Cl
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
Key Properties
Melting Point
134 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.70 g/mol | CAS Common Chemistry |
| 199.703 g/mol | RDKit | |
| 199.043377368 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 48.92740000000003 | RDKit |
