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Molecule
3-Acetyl-2,5-Dimethylthiophene
CAS: 2530-10-1 · C8H10OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2530-10-1
- Molecular Formula
- C8H10OS
- Molecular Mass
- 154.23 g/mol
Identifiers
CAS Registry Number
2530-10-1
SMILES
CC(=O)c1cc(C)sc1C
InChI Key
PUSJAEJRDNPYKM-UHFFFAOYSA-N
InChI
InChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
Names and Synonyms
- 3-Acetyl-2,5-Dimethylthiophene Systematic Name
- Ethanone, 1-(2,5-dimethyl-3-thienyl)- Synonym
- Ketone, 2,5-dimethyl-3-thienyl methyl Synonym
- 1-(2,5-Dimethyl-3-thienyl)ethanone Synonym
- 3-Acetyl-2,5-dimethylthiophene Synonym
- 2,5-Dimethyl-3-acetylthiophene Synonym
- 1-(2,5-Dimethylthiophen-3-yl)ethanone Synonym
- 1-(2,5-Dimethylthiophen-3-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.23 g/mol | CAS Common Chemistry |
| 154.23399999999998 g/mol | RDKit | |
| 154.234 g/mol | RDKit | |
| 156.12 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=C(SC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PUSJAEJRDNPYKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Acetyl-2,5-dimethylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.567540000000001 | RDKit |
| 2.5675 | RDKit | |
| Molar Refractivity | 43.79750000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 154.04523594 g/mol | RDKit |
| Boiling Point | 126 °C @ 28 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 154.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10OS.
