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2,2,4,4-Tetrafluoro-1,3-Dithietane
CAS: 1717-50-6 | C2F4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1717-50-6
Molecular Formula:
C2F4S2
Molecular Mass:
164.15 g/mol
Names and Synonyms:
2,2,4,4-Tetrafluoro-1,3-Dithietane
1,3-Dithietane, 2,2,4,4-tetrafluoro-
1,3-Dithietane, tetrafluoro-
2,2,4,4-Tetrafluoro-1,3-dithietane
Tetrafluoro-1,3-dithietane
NSC 339329
Identifiers:
SMILES:
FC1(F)SC(F)(F)S1
InChI:
InChI=1S/C2F4S2/c3-1(4)7-2(5,6)8-1
Key Properties
Boiling Point
47-48 °C
CAS Common Chemistry
Melting Point
-6 °C
CAS Common Chemistry
Density
1.60 g/cm³
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 | 164.15 g/mol | CAS Common Chemistry |
| 164.14800000000002 g/mol | RDKit | |
| 163.93775488 g/mol | RDKit | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.6036 g/cm3 @ Temp: 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 | RDKit |
