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3-Thiomorpholinecarboxylic Acid
CAS: 20960-92-3 | C5H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20960-92-3
Molecular Formula:
C5H9NO2S
Molecular Mass:
147.20 g/mol
Names and Synonyms:
3-Thiomorpholinecarboxylic Acid
3-Thiomorpholinecarboxylic acid
1,4-Thiomorpholine-3-carboxylic acid
(RS)-Thiomorpholine-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)C1CSCCN1
InChI:
InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.20 g/mol | CAS Common Chemistry |
| 147.19900000000004 g/mol | RDKit | |
| 147.035399528 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 36.7515 | RDKit |
