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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
Synonym
L-Cysteine, N-acetyl-
Synonym
Cysteine, N-acetyl-, L-
Synonym
N-Acetyl-L-cysteine
Synonym
N-Acetylcysteine
Synonym
Acetylcysteine
Synonym
Mercapturic acid
Synonym
Mucomyst
Synonym
Mercapturic acid, (R)-
Synonym
Airbron
Synonym
Fluimucil
Synonym
Fluimucetin
Synonym
Respaire
Synonym
Mucolyticum-Lappe
Synonym
L-Acetylcysteine
Synonym
Parvolex
Synonym
Mucolytikum Lappe
Synonym
Broncholysin
Synonym
NSC 111180
Synonym
Broncholysin (mucolytic)
Synonym
Mucosolvin
Synonym
N-Acetyl-(R)-cysteine
Synonym
Mucofilin
Synonym
L-N-Acetylcysteine
Synonym
Fluimicil
Synonym
Fluimicil Infantil
Synonym
Fluibiotic
Synonym
Nα-Acetylcysteine
Synonym
Exomuc
Synonym
(R)-N-Acetylcysteine
Synonym
Tixair
Synonym
Muco Sanigen
Synonym
Brunac
Synonym
Fluatox
Synonym
Mucocedyl
Synonym
Mucolator
Synonym
Neo-Fluimucil
Synonym
Fabrol
Synonym
Mucolyticum
Synonym
Mucret
Synonym
Fluprowit
Synonym
Acetilcysteina
Synonym
ACC
Synonym
Flumil
Synonym
Syntemucol
Synonym
Hypotears
Synonym
Lysomucil
Synonym
Fluimucil Antidot
Synonym
Acetadote
Synonym
Mucosten
Synonym
Asist
Synonym
Trom
Synonym
Mentopin
Synonym
Mucomelt
Synonym
Mucinac
Synonym
(2R)-2Acetamido-3-sulfanylpropanoic acid
Synonym
Cysteplus
Synonym
Ac-Cys-OH
Synonym
(2R)-2-Acetamido-3-sulfanylpropanoic acid
Synonym
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 163.198 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 163.030314148 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 69.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.34580000000000005 | RDKit |
| cas-melting-point | 109.5 °C None | Legacy Database |
| molecular_mass | 163.20 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(NC(=O)C)CS None | 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 None | Legacy Database |
| cas-inchi-key | InChIKey=PWKSKIMOESPYIA-BYPYZUCNSA-N None | Legacy Database |
| cas-name | N-Acetyl-L-cysteine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.01460000000001 | RDKit |