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Molecule
3-Ethylrhodanine
CAS: 7648-01-3 · C5H7NOS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7648-01-3
- Molecular Formula
- C5H7NOS2
- Molecular Mass
- 161.25 g/mol
Identifiers
CAS Registry Number
7648-01-3
SMILES
CCN1C(=O)CSC1=S
InChI Key
UPCYEFFISUGBRW-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NOS2/c1-2-6-4(7)3-9-5(6)8/h2-3H2,1H3
Names and Synonyms
- 3-Ethylrhodanine Synonym
- 4-Thiazolidinone, 3-ethyl-2-thioxo- Synonym
- Rhodanine, 3-ethyl- Synonym
- 3-Ethyl-2-thioxo-4-thiazolidinone Synonym
- 3-Ethylrhodanine Synonym
- N-Ethylrhodanine Synonym
- 3-Ethylrhodamine Synonym
- 3-Ethyl-2-thioxothiazolidin-4-one Synonym
- 3-Ethylthiazolidin-4-one-2-thione Synonym
- NSC 81656 Synonym
- 3-Ethyl-2-thioxo-1,3-thiazolidin-4-one Synonym
- 3-Ethyl-2-sulfanylidene-1,3-thiazolidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.25 g/mol | CAS Common Chemistry |
| 161.251 g/mol | RDKit | |
| 161.237 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(C(=S)SC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NOS2/c1-2-6-4(7)3-9-5(6)8/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UPCYEFFISUGBRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 3-Ethylrhodanine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| LogP | 0.8666 | RDKit |
| Molar Refractivity | 42.44300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 160.996905844 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 = 161.25 g/mol. Edit any field — others recompute live.
