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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 Weight:
152.21799999999996 g/mol
Names and Synonyms:
4-(2-Thienyl)-3-Buten-2-One
2-Thenylideneacetone
2-(3-Oxo-1-butenyl)thiophene
2-Thienylidenacetone
4-(2-Thienyl)-3-buten-2-one
3-Buten-2-one, 4-(2-thienyl)-
Identifiers:
SMILES:
CC(=O)C=Cc1cccs1
InChI:
InChI=1S/C8H8OS/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.22 g/mol | Legacy Database |
| cas-boiling-point | 112-114 °C @ Press: 3 Torr | Legacy Database | |
| cas-canonical-smile | O=C(C=CC=1SC=CC1)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H8OS/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=CIMALVIHZVKKPE-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 34-35 °C | Legacy Database | |
| cas-name | 4-(2-Thienyl)-3-buten-2-one | Legacy Database | |
| LogP | 2.3503000000000007 | RDKit | |
| Molecular | Molecular Weight | 152.21799999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.029585876 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 44.03400000000002 | RDKit |
