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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
Names and Synonyms:
N,S-Diacetylcysteine
L-Cysteine, N,S-diacetyl-
Cysteine, N-acetyl-, acetate (ester), L-
L-Cysteine, N-acetyl-, acetate (ester)
Cysteine, N-acetyl-, acetate
Acetic acid, thio-, S-ester with N-acetyl-L-cysteine
N,S-Diacetyl-L-cysteine
N-Acetylcysteine S-acetate
Dacisteine
N,S-Diacetylcysteine
(2R)-3-(Acetylsulfanyl)-2-acetamidopropanoic acid
Identifiers:
SMILES:
CC(=O)SC[C@H](N=C(C)O)C(=O)O
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
Key Properties
Melting Point
111-112 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.23 g/mol | CAS Common Chemistry |
| 205.23499999999999 g/mol | RDKit | |
| 205.040878832 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 50.30060000000002 | RDKit |
