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Molecule
Enoximone
CAS: 77671-31-9 · C12H12N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77671-31-9
- Molecular Formula
- C12H12N2O2S
- Molecular Mass
- 248.31 g/mol
Identifiers
CAS Registry Number
77671-31-9
SMILES
CSc1ccc(C(=O)c2[nH]c(O)nc2C)cc1
InChI Key
ZJKNESGOIKRXQY-UHFFFAOYSA-N
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)
Names and Synonyms
- Enoximone Synonym
- 2H-Imidazol-2-one, 1,3-dihydro-4-methyl-5-[4-(methylthio)benzoyl]- Synonym
- 1,3-Dihydro-4-methyl-5-[4-(methylthio)benzoyl]-2H-imidazol-2-one Synonym
- MDL 17043 Synonym
- Fenoximone Synonym
- Enoximone Synonym
- RMI 17043 Synonym
- Perfan Synonym
- Perfane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.31 g/mol | CAS Common Chemistry |
| 248.307 g/mol | RDKit | |
| 251.201 g/mol | chempirical lib | |
| 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 |
| 61.66 Ų | chempirical lib | |
| LogP | 2.37662 | RDKit |
| 2.3766 | RDKit | |
| Molar Refractivity | 66.64500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 248.061948624 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 = 248.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2O2S.
