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Molecule
2,3,5-Trimethylthiophene
CAS: 1795-05-7 · C7H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1795-05-7
- Molecular Formula
- C7H10S
- Molecular Mass
- 126.22 g/mol
Identifiers
CAS Registry Number
1795-05-7
SMILES
Cc1cc(C)c(C)s1
InChI Key
QKZJQIHBRCFDGQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H10S/c1-5-4-6(2)8-7(5)3/h4H,1-3H3
Names and Synonyms
- 2,3,5-Trimethylthiophene Synonym
- Thiophene, 2,3,5-trimethyl- Synonym
- 2,3,5-Trimethylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.22 g/mol | CAS Common Chemistry |
| 126.22399999999999 g/mol | RDKit | |
| 126.224 g/mol | RDKit | |
| 126.217 g/mol | chempirical lib | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9753 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 164.5 °C | CAS Common Chemistry |
| Canonical SMILES | S1C(=CC(=C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10S/c1-5-4-6(2)8-7(5)3/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKZJQIHBRCFDGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,5-Trimethylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.6733600000000015 | RDKit |
| 2.6734 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 38.53000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 126.05032132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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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Quick conversion
MW = 126.22 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
