Back to Search
Molecule
N-Acetyl-4-Thiazolidinecarboxylic Acid
CAS: 5025-82-1 · C6H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5025-82-1
- Molecular Formula
- C6H9NO3S
- Molecular Mass
- 175.21 g/mol
Identifiers
CAS Registry Number
5025-82-1
SMILES
CC(=O)N1CSCC1C(=O)O
InChI Key
WXTBYSIPOKXCPM-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO3S/c1-4(8)7-3-11-2-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10)
Names and Synonyms
- N-Acetyl-4-Thiazolidinecarboxylic Acid Synonym
- 4-Thiazolidinecarboxylic acid, 3-acetyl- Synonym
- 3-Acetyl-4-thiazolidinecarboxylic acid Synonym
- N-Acetyl-4-thiazolidinecarboxylic acid Synonym
- Aminofol Synonym
- ATCA Synonym
- NSC 146111 Synonym
- N-Acetyl-1,3-thiazolidine-4-carboxylic acid Synonym
- Fantac Synonym
- Fantac Plus Synonym
- 3-Acetyl-1,3-thiazolidine-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.21 g/mol | CAS Common Chemistry |
| 175.20900000000003 g/mol | RDKit | |
| 175.209 g/mol | RDKit | |
| 175.202 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1N(C(=O)C)CSC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO3S/c1-4(8)7-3-11-2-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WXTBYSIPOKXCPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146-148 °C | CAS Common Chemistry |
| Name | N-Acetyl-4-thiazolidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| LogP | -0.007600000000000107 | RDKit |
| -0.0076 | RDKit | |
| Molar Refractivity | 41.26880000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 175.030314148 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 = 175.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO3S.
