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Molecule
1-(4-Methylphenyl)-3-(2-Thienyl)-2-Propen-1-One
CAS: 6028-89-3 · C14H12OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6028-89-3
- Molecular Formula
- C14H12OS
- Molecular Mass
- 228.32 g/mol
Identifiers
CAS Registry Number
6028-89-3
SMILES
Cc1ccc(C(=O)C=Cc2cccs2)cc1
InChI Key
OUDDTWPBSXBJOY-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(4-Methylphenyl)-3-(2-Thienyl)-2-Propen-1-One Synonym
- 2-Propen-1-one, 1-(4-methylphenyl)-3-(2-thienyl)- Synonym
- Acrylophenone, 4′-methyl-3-(2-thienyl)- Synonym
- 1-(4-Methylphenyl)-3-(2-thienyl)-2-propen-1-one Synonym
- 1-(4-Methylphenyl)-3-(thien-2-yl)-2-propen-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.32 g/mol | CAS Common Chemistry |
| 228.31600000000003 g/mol | RDKit | |
| 228.316 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 |
| 3.9526 | RDKit | |
| Molar Refractivity | 68.86250000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| Exact Mass | 228.060886004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 228.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12OS.
