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Molecule
N-Acetylcysteine Amide
CAS: 38520-57-9 · C5H10N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38520-57-9
- Molecular Formula
- C5H10N2O2S
- Molecular Mass
- 162.21 g/mol
Identifiers
CAS Registry Number
38520-57-9
SMILES
CC(O)=N[C@@H](CS)C(=N)O
InChI Key
UJCHIZDEQZMODR-BYPYZUCNSA-N
InChI
InChI=1S/C5H10N2O2S/c1-3(8)7-4(2-10)5(6)9/h4,10H,2H2,1H3,(H2,6,9)(H,7,8)/t4-/m0/s1
Names and Synonyms
- N-Acetylcysteine Amide Synonym
- Propanamide, 2-(acetylamino)-3-mercapto-, (2R)- Synonym
- Propanamide, 2-(acetylamino)-3-mercapto-, (R)- Synonym
- (2R)-2-(Acetylamino)-3-mercaptopropanamide Synonym
- N-Acetyl-L-cysteinamide Synonym
- N-Acetylcysteine amide Synonym
- (2R)-2-Acetamido-3-sulfanylpropanamide Synonym
- (R)-2-Acetamido-3-mercaptopropanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.21 g/mol | CAS Common Chemistry |
| 162.21400000000003 g/mol | RDKit | |
| 162.214 g/mol | RDKit | |
| 162.207 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(C(=O)N)CS)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10N2O2S/c1-3(8)7-4(2-10)5(6)9/h4,10H,2H2,1H3,(H2,6,9)(H,7,8)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UJCHIZDEQZMODR-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 147-149 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N-Acetylcysteine amide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.67 Ų | RDKit |
| LogP | 0.79647 | RDKit |
| 0.7965 | RDKit | |
| Molar Refractivity | 43.73430000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 162.04629856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 162.21 g/mol. Edit any field — others recompute live.
