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3-Chloro-4-Morpholino-1,2,5-Thiadiazole
CAS: 30165-96-9 | C6H8ClN3OS
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
30165-96-9
Molecular Formula:
C6H8ClN3OS
Molecular Mass:
205.67 g/mol
Names and Synonyms:
3-Chloro-4-Morpholino-1,2,5-Thiadiazole
4-(4-Chloro-1,2,5-thiadiazol-3-yl)morpholine
Morpholine, 4-(4-chloro-1,2,5-thiadiazol-3-yl)-
1,2,5-Thiadiazole, morpholine deriv.
3-Morpholino-4-chloro-1,2,5-thiadiazole
3-Chloro-4-morpholino-1,2,5-thiadiazole
3-Chloro-4-morpholin-4-yl-1,2,5-thiadiazole
Identifiers:
SMILES:
Clc1nsnc1N1CCOCC1
InChI:
InChI=1S/C6H8ClN3OS/c7-5-6(9-12-8-5)10-1-3-11-4-2-10/h1-4H2
Key Properties
Melting Point
43-45 °C
CAS Common Chemistry
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 | 205.67 g/mol | CAS Common Chemistry |
| 205.66999999999993 g/mol | RDKit | |
| 205.007660556 g/mol | RDKit | |
| Canonical SMILES | ClC1=NSN=C1N2CCOCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8ClN3OS/c7-5-6(9-12-8-5)10-1-3-11-4-2-10/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LAUCCQWGVCJGFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43-45 °C | CAS Common Chemistry |
| Name | 3-Chloro-4-morpholino-1,2,5-thiadiazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.25 Ų | RDKit |
| LogP | 1.0281 | RDKit |
| Molar Refractivity | 47.951000000000015 | RDKit |
