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Dl-Lanthionine
CAS: 3183-08-2 | C6H12N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3183-08-2
Molecular Formula:
C6H12N2O4S
Molecular Mass:
208.24 g/mol
Names and Synonyms:
Dl-Lanthionine
D-Cysteine, S-[(2S)-2-amino-2-carboxyethyl]-, rel-
Alanine, 3,3′-thiodi-, DL-
DL-Cysteine, S-(2-amino-2-carboxyethyl)-
Cysteine, S-(2-amino-2-carboxyethyl)-
rel-S-[(2S)-2-Amino-2-carboxyethyl]-D-cysteine
DL-Lanthionine
Identifiers:
SMILES:
N[C@@H](CSC[C@H](N)C(=O)O)C(=O)O
InChI:
InChI=1/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/s2
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 | 208.24 g/mol | CAS Common Chemistry |
| 208.239 g/mol | RDKit | |
| 208.051777864 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CSCC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=DWPCPZJAHOETAG-SEFKMRKONA-N | CAS Common Chemistry |
| Name | DL-Lanthionine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 126.64 Ų | RDKit |
| LogP | -1.456599999999999 | RDKit |
| Molar Refractivity | 48.547399999999996 | RDKit |
