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Molecule
7-(Trifluoromethyl)-4-Quinolinethiol
CAS: 64415-07-2 · C10H6F3NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64415-07-2
- Molecular Formula
- C10H6F3NS
- Molecular Mass
- 229.23 g/mol
Identifiers
CAS Registry Number
64415-07-2
SMILES
FC(F)(F)c1ccc2c(=S)cc[nH]c2c1
InChI Key
DBWDEWRMEKXOFI-UHFFFAOYSA-N
InChI
InChI=1S/C10H6F3NS/c11-10(12,13)6-1-2-7-8(5-6)14-4-3-9(7)15/h1-5H,(H,14,15)
Names and Synonyms
- 7-(Trifluoromethyl)-4-Quinolinethiol Synonym
- 4-Quinolinethiol, 7-(trifluoromethyl)- Synonym
- 7-(Trifluoromethyl)-4-quinolinethiol Synonym
- 7-Trifluoromethyl-4-quinolinethiol Synonym
- RO 6856312 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.23 g/mol | CAS Common Chemistry |
| 229.22600000000003 g/mol | RDKit | |
| 229.226 g/mol | RDKit | |
| 229.219 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C=1C=CC2=C(S)C=CN=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6F3NS/c11-10(12,13)6-1-2-7-8(5-6)14-4-3-9(7)15/h1-5H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=DBWDEWRMEKXOFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-(Trifluoromethyl)-4-quinolinethiol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.79 Ų | RDKit |
| LogP | 3.916190000000001 | RDKit |
| 3.9162 | RDKit | |
| Molar Refractivity | 54.13470000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 229.017304852 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.
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MW = 229.23 g/mol. Edit any field — others recompute live.
