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Molecule
2-Butyl-5-Ethylthiophene
CAS: 54411-06-2 · C10H16S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54411-06-2
- Molecular Formula
- C10H16S
- Molecular Mass
- 168.31 g/mol
Identifiers
CAS Registry Number
54411-06-2
SMILES
CCCCc1ccc(CC)s1
InChI Key
ORAPMLHUSQJCQH-UHFFFAOYSA-N
InChI
InChI=1S/C10H16S/c1-3-5-6-10-8-7-9(4-2)11-10/h7-8H,3-6H2,1-2H3
Names and Synonyms
- 2-Butyl-5-Ethylthiophene Systematic Name
- Thiophene, 2-butyl-5-ethyl- Synonym
- 2-Butyl-5-ethylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.31 g/mol | CAS Common Chemistry |
| 168.30499999999998 g/mol | RDKit | |
| 168.305 g/mol | RDKit | |
| 168.298 g/mol | chempirical lib | |
| Canonical SMILES | S1C(=CC=C1CCCC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H16S/c1-3-5-6-10-8-7-9(4-2)11-10/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ORAPMLHUSQJCQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butyl-5-ethylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.653100000000003 | RDKit |
| 3.6531 | RDKit | |
| 3.79 | chempirical lib | |
| Molar Refractivity | 52.30900000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 168.097271512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 168.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16S.
