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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 Weight:
103.14600000000002 g/mol
Names and Synonyms:
2-Thiazolidinone
NSC 122613
1,3-Thiazolidin-2-one
2-Oxothiazolidine
2-Thiazolidinone
Identifiers:
SMILES:
OC1=NCCS1
InChI:
InChI=1S/C3H5NOS/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 103.15 g/mol | Legacy Database |
| cas-boiling-point | 160 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | O=C1SCCN1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H5NOS/c5-3-4-1-2-6-3/h1-2H2,(H,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=SLYRGJDSFOCAAI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 54 °C None | Legacy Database |
| cas-name | 2-Thiazolidinone None | Legacy Database |
| LogP | 0.6472 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 103.14600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 103.00918478 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.59 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.388799999999996 | RDKit |
