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Ethionine
CAS: 13073-35-3 | C6H13NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13073-35-3
Molecular Formula:
C6H13NO2S
Molecular Mass:
163.24 g/mol
Names and Synonyms:
Ethionine
L-Homocysteine, S-ethyl-
Butyric acid, 2-amino-4-(ethylthio)-, L-
S-Ethyl-L-homocysteine
L-Ethionine
Ethionine
Butanoic acid, 2-amino-4-(ethylthio)-, (S)-
S-Ethylhomocysteine
ETH
NSC 82393
(2S)-2-Amino-4-(ethylsulfanyl)butanoic acid
(2S)-2-Azaniumyl-4-ethylsulfanylbutanoate
Identifiers:
SMILES:
CCSCC[C@H](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)/t5-/m0/s1
Key Properties
Melting Point
272-274 °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 | 163.24 g/mol | CAS Common Chemistry |
| 163.24200000000002 g/mol | RDKit | |
| 163.066699656 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethionine | CAS Common Chemistry |
| 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)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GGLZPLKKBSSKCX-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 272-274 °C (decomp) | CAS Common Chemistry |
| Name | L-Ethionine | CAS Common Chemistry |
| 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 |
