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Molecule
4-(2-Thienyl)-3-Buten-2-One
CAS: 874-83-9 · C8H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 874-83-9
- Molecular Formula
- C8H8OS
- Molecular Mass
- 152.22 g/mol
Identifiers
CAS Registry Number
874-83-9
SMILES
CC(=O)C=Cc1cccs1
InChI Key
CIMALVIHZVKKPE-UHFFFAOYSA-N
InChI
InChI=1S/C8H8OS/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3
Names and Synonyms
- 4-(2-Thienyl)-3-Buten-2-One Systematic Name
- 3-Buten-2-one, 4-(2-thienyl)- Synonym
- 4-(2-Thienyl)-3-buten-2-one Synonym
- 2-Thienylidenacetone Synonym
- 2-(3-Oxo-1-butenyl)thiophene Synonym
- 2-Thenylideneacetone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.22 g/mol | CAS Common Chemistry |
| 152.21799999999996 g/mol | RDKit | |
| 152.218 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC=1SC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8OS/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CIMALVIHZVKKPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34-35 °C | CAS Common Chemistry |
| Name | 4-(2-Thienyl)-3-buten-2-one | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.3503000000000007 | RDKit |
| 2.3503 | RDKit | |
| Molar Refractivity | 44.03400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 152.029585876 g/mol | RDKit |
| Boiling Point | 112-114 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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20
0 ppm
| 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 = 152.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8OS.
