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1-(4-Methylphenyl)-3-(2-Thienyl)-2-Propen-1-One
CAS: 6028-89-3 | C14H12OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6028-89-3
Molecular Formula:
C14H12OS
Molecular Mass:
228.32 g/mol
Names and Synonyms:
1-(4-Methylphenyl)-3-(2-Thienyl)-2-Propen-1-One
2-Propen-1-one, 1-(4-methylphenyl)-3-(2-thienyl)-
Acrylophenone, 4′-methyl-3-(2-thienyl)-
1-(4-Methylphenyl)-3-(2-thienyl)-2-propen-1-one
1-(4-Methylphenyl)-3-(thien-2-yl)-2-propen-1-one
Identifiers:
SMILES:
Cc1ccc(C(=O)C=Cc2cccs2)cc1
InChI:
InChI=1S/C14H12OS/c1-11-4-6-12(7-5-11)14(15)9-8-13-3-2-10-16-13/h2-10H,1H3
Key Properties
Melting Point
79 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.32 g/mol | CAS Common Chemistry |
| 228.31600000000003 g/mol | RDKit | |
| 228.060886004 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC=1SC=CC1)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12OS/c1-11-4-6-12(7-5-11)14(15)9-8-13-3-2-10-16-13/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OUDDTWPBSXBJOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | 1-(4-Methylphenyl)-3-(2-thienyl)-2-propen-1-one | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.9526200000000022 | RDKit |
| Molar Refractivity | 68.86250000000003 | RDKit |
