Back to Search
Carbocisteine
CAS: 638-23-3 | C5H9NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
638-23-3
Molecular Formula:
C5H9NO4S
Molecular Weight:
179.197 g/mol
Names and Synonyms:
Carbocisteine
Common Name
(2R)-2-Amino-3-[(carboxymethyl)thio]propionic acid
Synonym
(2R)-2-Amino-3-(carboxymethylsulfanyl)propanoic acid
Synonym
(2R)-2-Amino-3-[(carboxymethyl)sulfanyl]propanoic acid
Synonym
Carboxymethyl-cysteine
Synonym
PectDrill
Synonym
Mucosol
Synonym
(2R)-2-Amino-3-[(carboxymethyl)thio]propionic acid
Synonym
Chilvax
Synonym
NSC 14156
Synonym
Mucolex
Synonym
AHR 3053
Synonym
Siroxyl
Synonym
Lisomucil
Synonym
Mucotab
Synonym
Mucocis
Synonym
Transbronchin
Synonym
Mukinyl
Synonym
Loviscol
Synonym
Carbocit
Synonym
Pulmoclase
Synonym
Mucolase
Synonym
Pectox
Synonym
Lisil
Synonym
Reomucil
Synonym
Mucofan
Synonym
DF 1794Y
Synonym
Rhinatiol
Synonym
Bronchokod
Synonym
Muciclar
Synonym
Carbocisteine
Synonym
Mucopront
Synonym
S-Carboxylmethyl-L-cysteine
Synonym
S-(Carboxymethyl)-(R)-cysteine
Synonym
(R)-S-(Carboxymethyl)cysteine
Synonym
LJ 206
Synonym
Rinatiol
Synonym
(L)-2-Amino-3-(carboxymethylthio)propionic acid
Synonym
L-(Carboxymethyl)cysteine
Synonym
Carbocysteine
Synonym
Mucodyne
Synonym
Rhinathiol
Synonym
Thiodril
Synonym
3-[(Carboxymethyl)thio]-L-alanine
Synonym
S-(Carboxymethyl)-L-cysteine
Synonym
L-Cysteine, S-(carboxymethyl)-
Synonym
Alanine, 3-[(carboxymethyl)thio]-, L-
Synonym
Identifiers:
SMILES:
N[C@@H](CSCC(=O)O)C(=O)O
InChI:
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/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 | 179.197 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 179.025228768 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 100.62000000000002 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.7838999999999998 | RDKit |
| molecular_mass | 179.20 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Carbocisteine None | Legacy Database |
| cas-canonical-smile | O=C(O)CSCC(N)C(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=GBFLZEXEOZUWRN-VKHMYHEASA-N None | Legacy Database |
| cas-melting-point | 206 °C None | Legacy Database |
| cas-name | Carbocysteine None | Legacy Database |
| wikipedia-name | Carbocisteine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.57200000000001 | RDKit |