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Molecule
Rhodanine
CAS: 141-84-4 · C3H3NOS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 141-84-4
- Molecular Formula
- C3H3NOS2
- Molecular Mass
- 133.20 g/mol
Identifiers
CAS Registry Number
141-84-4
SMILES
OC1=NC(=S)SC1
InChI Key
KIWUVOGUEXMXSV-UHFFFAOYSA-N
InChI
InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
Names and Synonyms
- Rhodanine Synonym
- 4-Thiazolidinone, 2-thioxo- Synonym
- Rhodanine Synonym
- 2-Thioxo-4-thiazolidinone Synonym
- 4-Oxo-2-thionothiazolidine Synonym
- 2-Thio-4-ketothiazolidine Synonym
- Rhodaninic acid Synonym
- 4-Thiazolidinone-2-thione Synonym
- 4-Oxo-1,3-thiazolidine-2-thione Synonym
- 4-Oxo-2-thioxothiazolidine Synonym
- 4-Oxo-2-thiazolidinethione Synonym
- NSC 1899 Synonym
- 2-Thioxo-1,3-thiazolidin-4-one Synonym
- 2-Thio-4-thiazolinone Synonym
- 2-Mercaptothiazol-4(5H)-one Synonym
- AMT-ZP Synonym
- 2-Sulfanylidene-1,3-thiazolidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.20 g/mol | CAS Common Chemistry |
| 133.197 g/mol | RDKit | |
| 133.183 g/mol | chempirical lib | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.868 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rhodanine | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=S)SC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=KIWUVOGUEXMXSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | Rhodanine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 0.9745999999999999 | RDKit |
| 0.9746 | RDKit | |
| Molar Refractivity | 35.119800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 132.965605716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 133.20 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
