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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
(2R)-2-Amino-3-[(carboxymethyl)thio]propionic acid
(2R)-2-Amino-3-(carboxymethylsulfanyl)propanoic acid
(2R)-2-Amino-3-[(carboxymethyl)sulfanyl]propanoic acid
Carboxymethyl-cysteine
PectDrill
Mucosol
(2R)-2-Amino-3-[(carboxymethyl)thio]propionic acid
Chilvax
NSC 14156
Mucolex
AHR 3053
Siroxyl
Lisomucil
Mucotab
Mucocis
Transbronchin
Mukinyl
Loviscol
Carbocit
Pulmoclase
Mucolase
Pectox
Lisil
Reomucil
Mucofan
DF 1794Y
Rhinatiol
Bronchokod
Muciclar
Carbocisteine
Mucopront
S-Carboxylmethyl-L-cysteine
S-(Carboxymethyl)-(R)-cysteine
(R)-S-(Carboxymethyl)cysteine
LJ 206
Rinatiol
(L)-2-Amino-3-(carboxymethylthio)propionic acid
L-(Carboxymethyl)cysteine
Carbocysteine
Mucodyne
Rhinathiol
Thiodril
3-[(Carboxymethyl)thio]-L-alanine
S-(Carboxymethyl)-L-cysteine
L-Cysteine, S-(carboxymethyl)-
Alanine, 3-[(carboxymethyl)thio]-, L-
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | -0.7838999999999998 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.57200000000001 | RDKit |
