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Molecule
3-Ethylthiophene
CAS: 1795-01-3 · C6H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1795-01-3
- Molecular Formula
- C6H8S
- Molecular Mass
- 112.20 g/mol
Identifiers
CAS Registry Number
1795-01-3
SMILES
CCc1ccsc1
InChI Key
SLDBAXYJAIRQMX-UHFFFAOYSA-N
InChI
InChI=1S/C6H8S/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3
Names and Synonyms
- 3-Ethylthiophene Synonym
- Thiophene, 3-ethyl- Synonym
- 3-Ethylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.20 g/mol | CAS Common Chemistry |
| 112.19699999999999 g/mol | RDKit | |
| 112.197 g/mol | RDKit | |
| Boiling Point | 136 °C | CAS Common Chemistry |
| Canonical SMILES | S1C=CC(=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H8S/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SLDBAXYJAIRQMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -89.1 °C | CAS Common Chemistry |
| Name | 3-Ethylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.3105 | RDKit |
| Molar Refractivity | 33.696999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 112.034671256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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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Quick conversion
MW = 112.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8S.
