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Molecule
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
Identifiers
CAS Registry Number
67-21-0
SMILES
CCSCCC(N)C(=O)O
InChI Key
GGLZPLKKBSSKCX-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
Names and Synonyms
- Dl-Ethionine Synonym
- Homocysteine, S-ethyl- Synonym
- Butyric acid, 2-amino-4-(ethylthio)-, DL- Synonym
- DL-Homocysteine, S-ethyl- Synonym
- Butyric acid, α-amino-γ-(ethylmercapto)- Synonym
- S-Ethylhomocysteine Synonym
- (±)-Ethionine Synonym
- DL-Ethionine Synonym
- DL-2-Amino-4-(ethylthio)butyric acid Synonym
- CN 8676 Synonym
- NSC-751 Synonym
- dl-Ethionine Synonym
- S-Ethyl-DL-homocysteine Synonym
- 2-Amino-4-(ethylsulfanyl)butanoic acid Synonym
- 2-Amino-4-ethylsulfanylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.24 g/mol | CAS Common Chemistry |
| 163.24200000000002 g/mol | RDKit | |
| 163.242 g/mol | RDKit | |
| 163.235 g/mol | chempirical lib | |
| 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 |
| 63.32 Ų | RDKit | |
| LogP | 0.5415000000000001 | RDKit |
| 0.5415 | RDKit | |
| Molar Refractivity | 43.22720000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 163.066699656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 163.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13NO2S.
