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Molecule
2-Thiazolidinone
CAS: 2682-49-7 · C3H5NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2682-49-7
- Molecular Formula
- C3H5NOS
- Molecular Mass
- 103.15 g/mol
Identifiers
CAS Registry Number
2682-49-7
SMILES
OC1=NCCS1
InChI Key
SLYRGJDSFOCAAI-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NOS/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)
Names and Synonyms
- 2-Thiazolidinone Systematic Name
- 2-Thiazolidinone Synonym
- 2-Oxothiazolidine Synonym
- 1,3-Thiazolidin-2-one Synonym
- NSC 122613 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.15 g/mol | CAS Common Chemistry |
| 103.14600000000002 g/mol | RDKit | |
| 103.146 g/mol | RDKit | |
| 103.139 g/mol | chempirical lib | |
| Canonical SMILES | O=C1SCCN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H5NOS/c5-3-4-1-2-6-3/h1-2H2,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=SLYRGJDSFOCAAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | 2-Thiazolidinone | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.6472 | RDKit |
| Molar Refractivity | 27.388799999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 103.00918478 g/mol | RDKit |
| Boiling Point | 160 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 103.15 g/mol. Edit any field — others recompute live.
