Back to Search
Enoximone
CAS: 77671-31-9 | C12H12N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77671-31-9
Molecular Formula:
C12H12N2O2S
Molecular Mass:
248.31 g/mol
Names and Synonyms:
Enoximone
2H-Imidazol-2-one, 1,3-dihydro-4-methyl-5-[4-(methylthio)benzoyl]-
1,3-Dihydro-4-methyl-5-[4-(methylthio)benzoyl]-2H-imidazol-2-one
MDL 17043
Fenoximone
Enoximone
RMI 17043
Perfan
Perfane
Identifiers:
SMILES:
CSc1ccc(C(=O)c2[nH]c(O)nc2C)cc1
InChI:
InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)
Key Properties
Melting Point
256 °C (decomp)
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 | 248.31 g/mol | CAS Common Chemistry |
| 248.307 g/mol | RDKit | |
| 248.061948624 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(C(=O)C2=CC=C(SC)C=C2)=C(N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ZJKNESGOIKRXQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 256 °C (decomp) | CAS Common Chemistry |
| Name | Enoximone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.98 Ų | RDKit |
| LogP | 2.37662 | RDKit |
| Molar Refractivity | 66.64500000000002 | RDKit |
