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Molecule
Butoconazole
CAS: 64872-76-0 · C19H17Cl3N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64872-76-0
- Molecular Formula
- C19H17Cl3N2S
- Molecular Mass
- 411.78 g/mol
Identifiers
CAS Registry Number
64872-76-0
SMILES
Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChI Key
SWLMUYACZKCSHZ-UHFFFAOYSA-N
InChI
InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2
Names and Synonyms
- Butoconazole Synonym
- 1H-Imidazole, 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]- Synonym
- 1H-Imidazole, 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-, (±)- Synonym
- 1-[4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-1H-imidazole Synonym
- Butoconazole Synonym
- Butaconazole Synonym
- 1-[2-(2,6-Dichlorophenylthio)-4-(4-chlorophenyl)-n-butyl]imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 411.78 g/mol | CAS Common Chemistry |
| 411.7850000000001 g/mol | RDKit | |
| 411.785 g/mol | RDKit | |
| 414.67 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)CCC(SC=2C(Cl)=CC=CC2Cl)CN3C=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SWLMUYACZKCSHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-70.5 °C | CAS Common Chemistry |
| Name | Butoconazole | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 6.637000000000003 | RDKit |
| 6.637 | RDKit | |
| Molar Refractivity | 108.107 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| Exact Mass | 410.017802584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 411.78 g/mol. Edit any field — others recompute live.
