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Molecule
4-[2,5-Bis(2,2,2-Trifluoroethoxy)Phenyl]-1,2,3-Thiadiazole
CAS: 175205-47-7 · C12H8F6N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175205-47-7
- Molecular Formula
- C12H8F6N2O2S
- Molecular Mass
- 358.26 g/mol
Identifiers
CAS Registry Number
175205-47-7
SMILES
FC(F)(F)COc1ccc(OCC(F)(F)F)c(-c2csnn2)c1
InChI Key
BPUFTQZDWMUMQF-UHFFFAOYSA-N
InChI
InChI=1S/C12H8F6N2O2S/c13-11(14,15)5-21-7-1-2-10(22-6-12(16,17)18)8(3-7)9-4-23-20-19-9/h1-4H,5-6H2
Names and Synonyms
- 4-[2,5-Bis(2,2,2-Trifluoroethoxy)Phenyl]-1,2,3-Thiadiazole Synonym
- 1,2,3-Thiadiazole, 4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]- Synonym
- 4-[2,5-Bis(2,2,2-trifluoroethoxy)phenyl]-1,2,3-thiadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.26 g/mol | CAS Common Chemistry |
| 358.26300000000003 g/mol | RDKit | |
| 358.263 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)COC1=CC=C(OCC(F)(F)F)C(=C1)C=2N=NSC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8F6N2O2S/c13-11(14,15)5-21-7-1-2-10(22-6-12(16,17)18)8(3-7)9-4-23-20-19-9/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BPUFTQZDWMUMQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[2,5-Bis(2,2,2-trifluoroethoxy)phenyl]-1,2,3-thiadiazole | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.24 Ų | RDKit |
| 43.18 Ų | chempirical lib | |
| LogP | 4.087300000000001 | RDKit |
| 4.0873 | RDKit | |
| Molar Refractivity | 68.44500000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 358.021067816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 358.26 g/mol. Edit any field — others recompute live.
