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Molecule
(4R)-3-Acetyl-4-Thiazolidinecarboxylic Acid
CAS: 54323-50-1 · C6H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54323-50-1
- Molecular Formula
- C6H9NO3S
- Molecular Mass
- 175.21 g/mol
Identifiers
CAS Registry Number
54323-50-1
SMILES
CC(=O)N1CSC[C@H]1C(=O)O
InChI Key
WXTBYSIPOKXCPM-YFKPBYRVSA-N
InChI
InChI=1S/C6H9NO3S/c1-4(8)7-3-11-2-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10)/t5-/m0/s1
Names and Synonyms
- (4R)-3-Acetyl-4-Thiazolidinecarboxylic Acid Common Name
- 4-Thiazolidinecarboxylic acid, 3-acetyl-, (4R)- Synonym
- 4-Thiazolidinecarboxylic acid, 3-acetyl-, (R)- Synonym
- (4R)-3-Acetyl-4-thiazolidinecarboxylic acid Synonym
- N-Acetyl-L-thiaproline Synonym
- N-Acetyl-L-thioproline Synonym
- (R)-3-Acetylthiazolidine-4-carboxylic acid Synonym
- (4R)-3-Acetyl-1,3-thiazolidine-4-carboxylic acid Synonym
- (R)-3-Acetylthiazolidine-4-carboxylicacid Synonym
- (R)-3-Acetylthiazolidine-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)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WXTBYSIPOKXCPM-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | (4R)-3-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
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 175.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO3S.
