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Dl-Ethionine
CAS: 67-21-0 | C6H13NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67-21-0
Molecular Formula:
C6H13NO2S
Molecular Mass:
163.24 g/mol
Names and Synonyms:
Dl-Ethionine
Homocysteine, S-ethyl-
Butyric acid, 2-amino-4-(ethylthio)-, DL-
DL-Homocysteine, S-ethyl-
Butyric acid, α-amino-γ-(ethylmercapto)-
S-Ethylhomocysteine
(±)-Ethionine
DL-Ethionine
DL-2-Amino-4-(ethylthio)butyric acid
CN 8676
NSC-751
dl-Ethionine
S-Ethyl-DL-homocysteine
2-Amino-4-(ethylsulfanyl)butanoic acid
2-Amino-4-ethylsulfanylbutanoic acid
Identifiers:
SMILES:
CCSCCC(N)C(=O)O
InChI:
InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
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 | 163.24 g/mol | CAS Common Chemistry |
| 163.24200000000002 g/mol | RDKit | |
| 163.066699656 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCSCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=GGLZPLKKBSSKCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | DL-Ethionine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 0.5415000000000001 | RDKit |
| Molar Refractivity | 43.22720000000001 | RDKit |
