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4-(2-Thienyl)-3-Buten-2-One
CAS: 874-83-9 | C8H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
874-83-9
Molecular Formula:
C8H8OS
Molecular Mass:
152.22 g/mol
Names and Synonyms:
4-(2-Thienyl)-3-Buten-2-One
3-Buten-2-one, 4-(2-thienyl)-
4-(2-Thienyl)-3-buten-2-one
2-Thienylidenacetone
2-(3-Oxo-1-butenyl)thiophene
2-Thenylideneacetone
Identifiers:
SMILES:
CC(=O)C=Cc1cccs1
InChI:
InChI=1S/C8H8OS/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3
Key Properties
Boiling Point
112-114 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
34-35 °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 | 152.22 g/mol | CAS Common Chemistry |
| 152.21799999999996 g/mol | RDKit | |
| 152.029585876 g/mol | RDKit | |
| Boiling Point | 112-114 °C @ Press: 3 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 44.03400000000002 | RDKit |
