Back to Search
Erdosteine
CAS: 84611-23-4 | C8H11NO4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84611-23-4
Molecular Formula:
C8H11NO4S2
Molecular Mass:
249.31 g/mol
Names and Synonyms:
Erdosteine
Acetic acid, 2-[[2-oxo-2-[(tetrahydro-2-oxo-3-thienyl)amino]ethyl]thio]-
Acetic acid, [[2-oxo-2-[(tetrahydro-2-oxo-3-thienyl)amino]ethyl]thio]-
2-[[2-Oxo-2-[(tetrahydro-2-oxo-3-thienyl)amino]ethyl]thio]acetic acid
Erdosteine
RV 144
Dithiosteine
Secresolv
Erdostin
Mucotec
2-[2-Oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetic acid
2-([[(2-Oxothiolan-3-yl)carbamoyl]methyl]sulfanyl)acetic acid
Identifiers:
SMILES:
O=C(O)CSCC(O)=NC1CCSC1=O
InChI:
InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)
Key Properties
Melting Point
156-158 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.31 g/mol | CAS Common Chemistry |
| 249.313 g/mol | RDKit | |
| 249.012949832 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CSCC(=O)NC1C(=O)SCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QGFORSXNKQLDNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-158 °C | CAS Common Chemistry |
| Name | Erdosteine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.96000000000001 Ų | RDKit |
| LogP | 0.7928000000000002 | RDKit |
| Molar Refractivity | 60.89460000000002 | RDKit |
