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Molecule
Tioconazole
CAS: 65899-73-2 · C16H13Cl3N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65899-73-2
- Molecular Formula
- C16H13Cl3N2OS
- Molecular Mass
- 387.72 g/mol
Identifiers
CAS Registry Number
65899-73-2
SMILES
Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1
InChI Key
QXHHHPZILQDDPS-UHFFFAOYSA-N
InChI
InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2
Names and Synonyms
- Tioconazole Synonym
- 1H-Imidazole, 1-[2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]- Synonym
- 1-[2-[(2-Chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole Synonym
- Tioconazole Synonym
- (±)-Tioconazole Synonym
- Trosyd Synonym
- Trosyl Synonym
- Gyno-Trosyd Synonym
- Vagistat 1 Synonym
- Zoniden Synonym
- Vagistat Synonym
- Fungibacid Synonym
- New Straitus U Synonym
- 1-[2-[(2-Chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl) ethyl]-1H-imidazole Synonym
- 1-[2-[(2-Chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 387.72 g/mol | CAS Common Chemistry |
| 387.71900000000005 g/mol | RDKit | |
| 387.719 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C(Cl)=C1)C(OCC=2C=CSC2Cl)CN3C=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QXHHHPZILQDDPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tioconazole | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 27.05 Ų | RDKit |
| LogP | 5.8629000000000016 | RDKit |
| 5.8629 | RDKit | |
| Molar Refractivity | 95.54800000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| Exact Mass | 385.981417076 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 387.72 g/mol. Edit any field — others recompute live.
