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Molecule
2-Acetyl-3-Methylthiophene
CAS: 13679-72-6 · C7H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13679-72-6
- Molecular Formula
- C7H8OS
- Molecular Mass
- 140.21 g/mol
Identifiers
CAS Registry Number
13679-72-6
SMILES
CC(=O)c1sccc1C
InChI Key
YBJDKNXEWQSGEL-UHFFFAOYSA-N
InChI
InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3
Names and Synonyms
- 2-Acetyl-3-Methylthiophene Systematic Name
- Ethanone, 1-(3-methyl-2-thienyl)- Synonym
- Ketone, methyl 3-methyl-2-thienyl Synonym
- 1-(3-Methyl-2-thienyl)ethanone Synonym
- 2-Acetyl-3-methylthiophene Synonym
- 3-Methyl-2-acetylthiophene Synonym
- 3-Methyl-2-thienyl methyl ketone Synonym
- NSC 170616 Synonym
- 1-(3-Methylthien-2-yl)ethanone Synonym
- 1-(3-Methylthiophen-2-yl)ethanone Synonym
- 1-(3-Methylthiophen-2-yl)ethan-1-one 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 | |
| 142.093 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1SC=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YBJDKNXEWQSGEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Acetyl-3-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 |
| Boiling Point | 98-99 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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
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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.
