Back to Search
Molecule
2-Phenylthiazolidine-4-Carboxylic Acid
CAS: 42607-21-6 · C10H11NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42607-21-6
- Molecular Formula
- C10H11NO2S
- Molecular Mass
- 209.27 g/mol
Identifiers
CAS Registry Number
42607-21-6
SMILES
O=C(O)C1CSC(c2ccccc2)N1
InChI Key
AZDYQBFYMBALBY-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,8-9,11H,6H2,(H,12,13)
Names and Synonyms
- 2-Phenylthiazolidine-4-Carboxylic Acid Synonym
- 4-Thiazolidinecarboxylic acid, 2-phenyl- Synonym
- 2-Phenyl-4-thiazolidinecarboxylic acid Synonym
- 2-Phenylthiazolidine-4-carboxylic acid Synonym
- NSC 522094 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.27 g/mol | CAS Common Chemistry |
| 209.27000000000007 g/mol | RDKit | |
| 209.263 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1NC(SC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,8-9,11H,6H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=AZDYQBFYMBALBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Phenylthiazolidine-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 1.4747999999999999 | RDKit |
| 1.4748 | RDKit | |
| Molar Refractivity | 56.20050000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 209.051049592 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
Convert
Quick conversion
MW = 209.27 g/mol. Edit any field — others recompute live.
