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N-Acetyl-L-Cysteine
CAS: 616-91-1 | C5H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
616-91-1
Molecular Formula:
C5H9NO3S
Molecular Weight:
163.198 g/mol
Names and Synonyms:
N-Acetyl-L-Cysteine
L-Cysteine, N-acetyl-
Cysteine, N-acetyl-, L-
N-Acetyl-L-cysteine
N-Acetylcysteine
Acetylcysteine
Mercapturic acid
Mucomyst
Mercapturic acid, (R)-
Airbron
Fluimucil
Fluimucetin
Respaire
Mucolyticum-Lappe
L-Acetylcysteine
Parvolex
Mucolytikum Lappe
Broncholysin
NSC 111180
Broncholysin (mucolytic)
Mucosolvin
N-Acetyl-(R)-cysteine
Mucofilin
L-N-Acetylcysteine
Fluimicil
Fluimicil Infantil
Fluibiotic
Nα-Acetylcysteine
Exomuc
(R)-N-Acetylcysteine
Tixair
Muco Sanigen
Brunac
Fluatox
Mucocedyl
Mucolator
Neo-Fluimucil
Fabrol
Mucolyticum
Mucret
Fluprowit
Acetilcysteina
ACC
Flumil
Syntemucol
Hypotears
Lysomucil
Fluimucil Antidot
Acetadote
Mucosten
Asist
Trom
Mentopin
Mucomelt
Mucinac
(2R)-2Acetamido-3-sulfanylpropanoic acid
Cysteplus
Ac-Cys-OH
(2R)-2-Acetamido-3-sulfanylpropanoic acid
Identifiers:
SMILES:
CC(O)=N[C@@H](CS)C(=O)O
InChI:
InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | cas-melting-point | 109.5 °C | Legacy Database |
| molecular_mass | 163.20 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(O)C(NC(=O)C)CS | Legacy Database | |
| cas-inchi | InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1 | Legacy Database | |
| cas-inchi-key | InChIKey=PWKSKIMOESPYIA-BYPYZUCNSA-N | Legacy Database | |
| cas-name | N-Acetyl-L-cysteine | Legacy Database | |
| LogP | 0.34580000000000005 | RDKit | |
| Molecular | Molecular Weight | 163.198 g/mol | RDKit |
| Exact | Exact Molecular Weight | 163.030314148 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 69.89 Ų | RDKit |
| Molar | Molar Refractivity | 41.01460000000001 | RDKit |
