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Molecule
N,S-Diacetylcysteine
CAS: 18725-37-6 · C7H11NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18725-37-6
- Molecular Formula
- C7H11NO4S
- Molecular Mass
- 205.23 g/mol
Identifiers
CAS Registry Number
18725-37-6
SMILES
CC(=O)SC[C@H](N=C(C)O)C(=O)O
InChI Key
HSPYGHDTVQJUDE-LURJTMIESA-N
InChI
InChI=1S/C7H11NO4S/c1-4(9)8-6(7(11)12)3-13-5(2)10/h6H,3H2,1-2H3,(H,8,9)(H,11,12)/t6-/m0/s1
Names and Synonyms
- N,S-Diacetylcysteine Systematic Name
- L-Cysteine, N,S-diacetyl- Synonym
- Cysteine, N-acetyl-, acetate (ester), L- Synonym
- L-Cysteine, N-acetyl-, acetate (ester) Synonym
- Cysteine, N-acetyl-, acetate Synonym
- Acetic acid, thio-, S-ester with N-acetyl-L-cysteine Synonym
- N,S-Diacetyl-L-cysteine Synonym
- N-Acetylcysteine S-acetate Synonym
- Dacisteine Synonym
- N,S-Diacetylcysteine Synonym
- (2R)-3-(Acetylsulfanyl)-2-acetamidopropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.23 g/mol | CAS Common Chemistry |
| 205.23499999999999 g/mol | RDKit | |
| 205.235 g/mol | RDKit | |
| 205.228 g/mol | chempirical lib | |
| Canonical SMILES | O=C(SCC(NC(=O)C)C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO4S/c1-4(9)8-6(7(11)12)3-13-5(2)10/h6H,3H2,1-2H3,(H,8,9)(H,11,12)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HSPYGHDTVQJUDE-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 111-112 °C | CAS Common Chemistry |
| Name | N,S-Diacetylcysteine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.96 Ų | RDKit |
| LogP | 0.6957000000000001 | RDKit |
| 0.6957 | RDKit | |
| Molar Refractivity | 50.30060000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 205.040878832 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
160
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120
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20
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.
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MW = 205.23 g/mol. Edit any field — others recompute live.
