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3-Acetylthiophene
CAS: 1468-83-3 | C6H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1468-83-3
Molecular Formula:
C6H6OS
Molecular Weight:
126.17999999999996 g/mol
Names and Synonyms:
3-Acetylthiophene
1-(Thiophen-3-yl)ethan-1-one
3-Thienyl methyl ketone
1-Thiophen-3-ylethanone
1-(3-Thienyl)-1-ethanone
Methyl 3-thienyl ketone
3-Acetylthiophene
1-(3-Thienyl)ethanone
Ketone, methyl 3-thienyl
Ethanone, 1-(3-thienyl)-
Identifiers:
SMILES:
CC(=O)c1ccsc1
InChI:
InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 126.18 g/mol | Legacy Database |
| density | 1.36 g/cm³ | Legacy Database |
| cas-boiling-point | 210 °C None | Legacy Database |
| cas-canonical-smile | O=C(C1=CSC=C1)C None | Legacy Database |
| cas-density | 1.362 g/cm3 @ Temp: 25.00 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RNIDWJDZNNVFDY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 60 °C None | Legacy Database |
| cas-name | 3-Acetylthiophene None | Legacy Database |
| LogP | 1.9507 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.17999999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.013935812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.3235 | RDKit |
