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Molecule
3-[(1,1-Dimethylethyl)Dithio]-L-Alanine
CAS: 30044-51-0 · C7H15NO2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 30044-51-0
- Molecular Formula
- C7H15NO2S2
- Molecular Mass
- 209.34 g/mol
Identifiers
CAS Registry Number
30044-51-0
SMILES
CC(C)(C)SSC[C@H](N)C(=O)O
InChI Key
TWMBHZTWEDJDRC-YFKPBYRVSA-N
InChI
InChI=1S/C7H15NO2S2/c1-7(2,3)12-11-4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m0/s1
Names and Synonyms
- 3-[(1,1-Dimethylethyl)Dithio]-L-Alanine Synonym
- L-Alanine, 3-[(1,1-dimethylethyl)dithio]- Synonym
- Alanine, 3-(tert-butyldithio)-, L- Synonym
- 3-[(1,1-Dimethylethyl)dithio]-L-alanine Synonym
- S-tert-Butylthio-L-cysteine Synonym
- (2R)-2-Amino-3-(tert-butyldisulfanyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.34 g/mol | CAS Common Chemistry |
| 209.33599999999998 g/mol | RDKit | |
| 209.336 g/mol | RDKit | |
| 209.322 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)CSSC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO2S2/c1-7(2,3)12-11-4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TWMBHZTWEDJDRC-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | 3-[(1,1-Dimethylethyl)dithio]-L-alanine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.5782 | RDKit |
| Molar Refractivity | 55.41320000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 209.05442072 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.
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MW = 209.34 g/mol. Edit any field — others recompute live.
