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Molecule
3-Acetylthiophene
CAS: 1468-83-3 · C6H6OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1468-83-3
- Molecular Formula
- C6H6OS
- Molecular Mass
- 126.18 g/mol
Identifiers
CAS Registry Number
1468-83-3
SMILES
CC(=O)c1ccsc1
InChI Key
RNIDWJDZNNVFDY-UHFFFAOYSA-N
InChI
InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
Names and Synonyms
- 3-Acetylthiophene Systematic Name
- Ethanone, 1-(3-thienyl)- Synonym
- Ketone, methyl 3-thienyl Synonym
- 1-(3-Thienyl)ethanone Synonym
- 3-Acetylthiophene Synonym
- Methyl 3-thienyl ketone Synonym
- 1-(3-Thienyl)-1-ethanone Synonym
- 1-Thiophen-3-ylethanone Synonym
- 3-Thienyl methyl ketone Synonym
- 1-(Thiophen-3-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.18 g/mol | CAS Common Chemistry |
| 126.17999999999996 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.362 g/cm3 @ 25.00 °C | CAS Common Chemistry | |
| Boiling Point | 210 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CSC=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RNIDWJDZNNVFDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | 3-Acetylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.9507 | RDKit |
| Molar Refractivity | 34.3235 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 126.013935812 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 = 126.18 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6OS.
