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Molecule
2,2,4,4-Tetrafluoro-1,3-Dithietane
CAS: 1717-50-6 · C2F4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1717-50-6
- Molecular Formula
- C2F4S2
- Molecular Mass
- 164.15 g/mol
Identifiers
CAS Registry Number
1717-50-6
SMILES
FC1(F)SC(F)(F)S1
InChI Key
MPOCEMBRPHOCMK-UHFFFAOYSA-N
InChI
InChI=1S/C2F4S2/c3-1(4)7-2(5,6)8-1
Names and Synonyms
- 2,2,4,4-Tetrafluoro-1,3-Dithietane Synonym
- 1,3-Dithietane, 2,2,4,4-tetrafluoro- Synonym
- 1,3-Dithietane, tetrafluoro- Synonym
- 2,2,4,4-Tetrafluoro-1,3-dithietane Synonym
- Tetrafluoro-1,3-dithietane Synonym
- NSC 339329 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.15 g/mol | CAS Common Chemistry |
| 164.14800000000002 g/mol | RDKit | |
| 164.148 g/mol | RDKit | |
| 164.134 g/mol | chempirical lib | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.6036 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 47-48 °C | CAS Common Chemistry |
| Canonical SMILES | FC1(F)SC(F)(F)S1 | CAS Common Chemistry |
| InChI | InChI=1S/C2F4S2/c3-1(4)7-2(5,6)8-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MPOCEMBRPHOCMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -6 °C | CAS Common Chemistry |
| Name | 2,2,4,4-Tetrafluoro-1,3-dithietane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.567 | RDKit |
| Molar Refractivity | 25.076 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 163.93775488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 164.15 g/mol; density = 1.600 g/mL. Edit any field — others recompute live.
