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Molecule
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
Identifiers
CAS Registry Number
84611-23-4
SMILES
O=C(O)CSCC(O)=NC1CCSC1=O
InChI Key
QGFORSXNKQLDNO-UHFFFAOYSA-N
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)
Names and Synonyms
- Erdosteine Common Name
- Acetic acid, 2-[[2-oxo-2-[(tetrahydro-2-oxo-3-thienyl)amino]ethyl]thio]- Synonym
- Acetic acid, [[2-oxo-2-[(tetrahydro-2-oxo-3-thienyl)amino]ethyl]thio]- Synonym
- 2-[[2-Oxo-2-[(tetrahydro-2-oxo-3-thienyl)amino]ethyl]thio]acetic acid Synonym
- Erdosteine Synonym
- RV 144 Synonym
- Dithiosteine Synonym
- Secresolv Synonym
- Erdostin Synonym
- Mucotec Synonym
- 2-[2-Oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetic acid Synonym
- 2-([[(2-Oxothiolan-3-yl)carbamoyl]methyl]sulfanyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.31 g/mol | CAS Common Chemistry |
| 249.313 g/mol | RDKit | |
| 249.299 g/mol | chempirical lib | |
| 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 |
| 86.96 Ų | RDKit | |
| LogP | 0.7928000000000002 | RDKit |
| 0.7928 | RDKit | |
| Molar Refractivity | 60.89460000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 249.012949832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 249.31 g/mol. Edit any field — others recompute live.
