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Molecule
Neticonazole
CAS: 130726-68-0 · C17H22N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130726-68-0
- Molecular Formula
- C17H22N2OS
- Molecular Mass
- 302.44 g/mol
Identifiers
CAS Registry Number
130726-68-0
SMILES
CCCCCOc1ccccc1/C(=CSC)n1ccnc1
InChI Key
VWOIKFDZQQLJBJ-DTQAZKPQSA-N
InChI
InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+
Names and Synonyms
- Neticonazole Common Name
- 1H-Imidazole, 1-[(1E)-2-(methylthio)-1-[2-(pentyloxy)phenyl]ethenyl]- Synonym
- 1H-Imidazole, 1-[2-(methylthio)-1-[2-(pentyloxy)phenyl]ethenyl]-, (E)- Synonym
- 1-[(1E)-2-(Methylthio)-1-[2-(pentyloxy)phenyl]ethenyl]-1H-imidazole Synonym
- Neticonazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.44 g/mol | CAS Common Chemistry |
| 302.443 g/mol | RDKit | |
| 303.444 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=CN(C1)C(=CSC)C=2C=CC=CC2OCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+ | CAS Common Chemistry |
| InChI Key | InChIKey=VWOIKFDZQQLJBJ-DTQAZKPQSA-N | CAS Common Chemistry |
| Name | Neticonazole | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 27.05 Ų | RDKit |
| LogP | 4.661800000000004 | RDKit |
| 4.6618 | RDKit | |
| Molar Refractivity | 90.57900000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| Exact Mass | 302.145284324 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.
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MW = 302.44 g/mol. Edit any field — others recompute live.
