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Molecule
5-(4-Fluorophenyl)-3-Methyl-2-Thiophenecarbonitrile
CAS: 175137-39-0 · C12H8FNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175137-39-0
- Molecular Formula
- C12H8FNS
- Molecular Mass
- 217.27 g/mol
Identifiers
CAS Registry Number
175137-39-0
SMILES
Cc1cc(-c2ccc(F)cc2)sc1C#N
InChI Key
GXJKZRGHLPXSST-UHFFFAOYSA-N
InChI
InChI=1S/C12H8FNS/c1-8-6-11(15-12(8)7-14)9-2-4-10(13)5-3-9/h2-6H,1H3
Names and Synonyms
- 5-(4-Fluorophenyl)-3-Methyl-2-Thiophenecarbonitrile Synonym
- 2-Thiophenecarbonitrile, 5-(4-fluorophenyl)-3-methyl- Synonym
- 5-(4-Fluorophenyl)-3-methyl-2-thiophenecarbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.27 g/mol | CAS Common Chemistry |
| 217.268 g/mol | RDKit | |
| 219.154 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1SC(=CC1C)C=2C=CC(F)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8FNS/c1-8-6-11(15-12(8)7-14)9-2-4-10(13)5-3-9/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GXJKZRGHLPXSST-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(4-Fluorophenyl)-3-methyl-2-thiophenecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.734300000000001 | RDKit |
| 3.7343 | RDKit | |
| Molar Refractivity | 59.16500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| Exact Mass | 217.036148476 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 217.27 g/mol. Edit any field — others recompute live.
