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Molecule
3-Thiomorpholinecarboxylic Acid
CAS: 20960-92-3 · C5H9NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20960-92-3
- Molecular Formula
- C5H9NO2S
- Molecular Mass
- 147.20 g/mol
Identifiers
CAS Registry Number
20960-92-3
SMILES
O=C(O)C1CSCCN1
InChI Key
JOKIQGQOKXGHDV-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)
Names and Synonyms
- 3-Thiomorpholinecarboxylic Acid Synonym
- 3-Thiomorpholinecarboxylic acid Synonym
- 1,4-Thiomorpholine-3-carboxylic acid Synonym
- (RS)-Thiomorpholine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.20 g/mol | CAS Common Chemistry |
| 147.19900000000004 g/mol | RDKit | |
| 147.199 g/mol | RDKit | |
| 147.192 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1NCCSC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=JOKIQGQOKXGHDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Thiomorpholinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | -0.22399999999999992 | RDKit |
| -0.224 | RDKit | |
| Molar Refractivity | 36.7515 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 147.035399528 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
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MW = 147.20 g/mol. Edit any field — others recompute live.
