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Molecule
2-Acetyl-4-Methylthiophene
CAS: 13679-73-7 · C7H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13679-73-7
- Molecular Formula
- C7H8OS
- Molecular Mass
- 140.21 g/mol
Identifiers
CAS Registry Number
13679-73-7
SMILES
CC(=O)c1cc(C)cs1
InChI Key
NFZNHUNPIJPRMP-UHFFFAOYSA-N
InChI
InChI=1S/C7H8OS/c1-5-3-7(6(2)8)9-4-5/h3-4H,1-2H3
Names and Synonyms
- 2-Acetyl-4-Methylthiophene Systematic Name
- Ethanone, 1-(4-methyl-2-thienyl)- Synonym
- Ketone, methyl 4-methyl-2-thienyl Synonym
- 1-(4-Methyl-2-thienyl)ethanone Synonym
- 4-Methyl-2-acetylthiophene Synonym
- 5-Acetyl-3-methylthiophene Synonym
- 2-Acetyl-4-methylthiophene Synonym
- NSC 80386 Synonym
- 1-(4-Methylthiophene-2-yl)ethanone Synonym
- 1-(4-Methylthien-2-yl)ethanone Synonym
- 1-(4-Methylthiophen-2-yl)ethan-1-one Synonym
- 1-(4-Methylthiophen-2-yl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.21 g/mol | CAS Common Chemistry |
| 140.20699999999997 g/mol | RDKit | |
| 140.207 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1SC=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8OS/c1-5-3-7(6(2)8)9-4-5/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NFZNHUNPIJPRMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Acetyl-4-methylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.2591200000000002 | RDKit |
| 2.2591 | RDKit | |
| Molar Refractivity | 39.06050000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 140.029585876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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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MW = 140.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8OS.
