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Molecule
D-Ethionine
CAS: 535-32-0 · C6H13NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 535-32-0
- Molecular Formula
- C6H13NO2S
- Molecular Mass
- 163.24 g/mol
Identifiers
CAS Registry Number
535-32-0
SMILES
CCSCC[C@@H](N)C(=O)O
InChI Key
GGLZPLKKBSSKCX-RXMQYKEDSA-N
InChI
InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1
Names and Synonyms
- D-Ethionine Synonym
- D-Homocysteine, S-ethyl- Synonym
- Butyric acid, 2-amino-4-(ethylthio)-, D- Synonym
- S-Ethyl-D-homocysteine Synonym
- D-Ethionine Synonym
- NSC 97927 Synonym
- (R)-2-Amino-4-(ethylthio)butanoic acid Synonym
- (2R)-2-Amino-4-(ethylsulfanyl)butanoic 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)/t5-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GGLZPLKKBSSKCX-RXMQYKEDSA-N | CAS Common Chemistry |
| Melting Point | 278 °C (decomp) | CAS Common Chemistry |
| Name | D-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
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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.
