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Molecule
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-Octanethiol
CAS: 34451-26-8 · C8H5F13S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34451-26-8
- Molecular Formula
- C8H5F13S
- Molecular Mass
- 380.17 g/mol
Identifiers
CAS Registry Number
34451-26-8
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS
InChI Key
GTPHVVCYEWPQFE-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F13S/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2
Names and Synonyms
- 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-Octanethiol Synonym
- 1-Octanethiol, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro- Synonym
- 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanethiol Synonym
- 1,1,2,2-Tetrahydroperfluorooctanethiol Synonym
- 2-(Perfluorohexyl)ethanethiol Synonym
- 1,1,2,2-Tetrahydroperfluorooctyl mercaptan Synonym
- Foralkyl EM 6 Synonym
- 1H,1H,2H,2H-Perfluorooctanethiol Synonym
- 2-(Perfluorohexyl)ethane-1-thiol Synonym
- 1H,1H,1H,2H-Perfluorooctanethiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.17 g/mol | CAS Common Chemistry |
| 380.16900000000004 g/mol | RDKit | |
| 380.169 g/mol | RDKit | |
| 380.162 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F13S/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GTPHVVCYEWPQFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanethiol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.0451000000000015 | RDKit |
| 5.0451 | RDKit | |
| Molar Refractivity | 49.26000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 379.99043802000006 g/mol | RDKit |
| Boiling Point | 120 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 380.17 g/mol. Edit any field — others recompute live.
