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Molecule
Carbocisteine
CAS: 638-23-3 · C5H9NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 638-23-3
- Molecular Formula
- C5H9NO4S
- Molecular Mass
- 179.20 g/mol
Identifiers
CAS Registry Number
638-23-3
SMILES
N[C@@H](CSCC(=O)O)C(=O)O
InChI Key
GBFLZEXEOZUWRN-VKHMYHEASA-N
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
Names and Synonyms
- Carbocisteine Common Name
- Alanine, 3-[(carboxymethyl)thio]-, L- Synonym
- L-Cysteine, S-(carboxymethyl)- Synonym
- S-(Carboxymethyl)-L-cysteine Synonym
- 3-[(Carboxymethyl)thio]-L-alanine Synonym
- Thiodril Synonym
- Rhinathiol Synonym
- Mucodyne Synonym
- Carbocysteine Synonym
- L-(Carboxymethyl)cysteine Synonym
- (L)-2-Amino-3-(carboxymethylthio)propionic acid Synonym
- Rinatiol Synonym
- LJ 206 Synonym
- (R)-S-(Carboxymethyl)cysteine Synonym
- S-(Carboxymethyl)-(R)-cysteine Synonym
- S-Carboxylmethyl-L-cysteine Synonym
- Mucopront Synonym
- Carbocisteine Synonym
- Muciclar Synonym
- Bronchokod Synonym
- Rhinatiol Synonym
- DF 1794Y Synonym
- Mucofan Synonym
- Reomucil Synonym
- Lisil Synonym
- Pectox Synonym
- Mucolase Synonym
- Pulmoclase Synonym
- Carbocit Synonym
- Loviscol Synonym
- Mukinyl Synonym
- Transbronchin Synonym
- Mucocis Synonym
- Mucotab Synonym
- Lisomucil Synonym
- Siroxyl Synonym
- AHR 3053 Synonym
- Mucolex Synonym
- NSC 14156 Synonym
- Chilvax Synonym
- (2R)-2-Amino-3-[(carboxymethyl)thio]propionic acid Synonym
- Mucosol Synonym
- PectDrill Synonym
- Carboxymethyl-cysteine Synonym
- (2R)-2-Amino-3-[(carboxymethyl)sulfanyl]propanoic acid Synonym
- (2R)-2-Amino-3-(carboxymethylsulfanyl)propanoic acid Synonym
- (2R)-2-Amino-3-[(carboxymethyl)thio]propionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.20 g/mol | CAS Common Chemistry |
| 179.197 g/mol | RDKit | |
| 179.19 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Carbocisteine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CSCC(N)C(=O)O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=GBFLZEXEOZUWRN-VKHMYHEASA-N | CAS Common Chemistry |
| Melting Point | 206 °C | CAS Common Chemistry |
| Name | Carbocysteine | CAS Common Chemistry |
| Carbocisteine | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.62000000000002 Ų | RDKit |
| 100.62 Ų | RDKit | |
| LogP | -0.7838999999999998 | RDKit |
| -0.7839 | RDKit | |
| Molar Refractivity | 40.57200000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 179.025228768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 179.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO4S.
