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Molecule
S-Ethyl Trifluorothioacetate
CAS: 383-64-2 · C4H5F3OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 383-64-2
- Molecular Formula
- C4H5F3OS
- Molecular Mass
- 158.14 g/mol
Identifiers
CAS Registry Number
383-64-2
SMILES
CCSC(=O)C(F)(F)F
InChI Key
VGGUKFAVHPGNBF-UHFFFAOYSA-N
InChI
InChI=1S/C4H5F3OS/c1-2-9-3(8)4(5,6)7/h2H2,1H3
Names and Synonyms
- S-Ethyl Trifluorothioacetate Synonym
- Ethanethioic acid, 2,2,2-trifluoro-, S-ethyl ester Synonym
- Acetic acid, trifluorothio-, S-ethyl ester Synonym
- Ethanethioic acid, trifluoro-, S-ethyl ester Synonym
- S-Ethyl trifluorothioacetate Synonym
- Trifluoroethanethioic acid S-ethyl ester Synonym
- S-Ethyl thiotrifluoroacetate Synonym
- NSC 88936 Synonym
- 1-(Ethylsulfanyl)-2,2,2-trifluoroethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.14 g/mol | CAS Common Chemistry |
| 158.14399999999998 g/mol | RDKit | |
| 158.144 g/mol | RDKit | |
| 158.137 g/mol | chempirical lib | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2338 g/cm3 @ 425.5 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(SCC)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H5F3OS/c1-2-9-3(8)4(5,6)7/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VGGUKFAVHPGNBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | S-Ethyl trifluorothioacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.8284 | RDKit |
| Molar Refractivity | 29.193999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 158.00132044 g/mol | RDKit |
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 = 158.14 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
