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Molecule
(±)-Penicillamine
CAS: 52-66-4 · C5H11NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52-66-4
- Molecular Formula
- C5H11NO2S
- Molecular Mass
- 149.22 g/mol
Identifiers
CAS Registry Number
52-66-4
SMILES
CC(C)(S)C(N)C(=O)O
InChI Key
VVNCNSJFMMFHPL-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)
Names and Synonyms
- (±)-Penicillamine Common Name
- Valine, 3-mercapto- Synonym
- Valine, 3-mercapto-, DL- Synonym
- DL-Valine, 3-mercapto- Synonym
- 3-Mercaptovaline Synonym
- dl-DMC Synonym
- DL-Penicillamine Synonym
- DL-β-Mercaptovaline Synonym
- (±)-Penicillamine Synonym
- DL-3-Mercaptovaline Synonym
- β,β-Dimethylcysteine Synonym
- DMC Synonym
- β-Mercaptovaline Synonym
- Cysteine, 3,3-dimethyl- Synonym
- β-Thiovaline Synonym
- 2-Amino-3-mercapto-3-methylbutyric acid Synonym
- NSC 22880 Synonym
- NSC 44656 Synonym
- 2-Azaniumyl-3-methyl-3-sulfanylbutanoate Synonym
- 2-Amino-3-methyl-3-sulfanylbutanoic acid Synonym
- 2-Amino-3-mercapto-3-methylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.22 g/mol | CAS Common Chemistry |
| 149.215 g/mol | RDKit | |
| 149.208 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)C(S)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VVNCNSJFMMFHPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201 °C (decomp) | CAS Common Chemistry |
| Name | (±)-Penicillamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.10669999999999985 | RDKit |
| 0.1067 | RDKit | |
| Molar Refractivity | 38.67619999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 149.051049592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 149.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO2S.
