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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
Names and Synonyms:
Tioconazole
1H-Imidazole, 1-[2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-
1-[2-[(2-Chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
Tioconazole
(±)-Tioconazole
Trosyd
Trosyl
Gyno-Trosyd
Vagistat 1
Zoniden
Vagistat
Fungibacid
New Straitus U
1-[2-[(2-Chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl) ethyl]-1H-imidazole
1-[2-[(2-Chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
Identifiers:
SMILES:
Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1
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
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 | 387.72 g/mol | CAS Common Chemistry |
| 387.71900000000005 g/mol | RDKit | |
| 385.981417076 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 |
| 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 |
| Molar Refractivity | 95.54800000000003 | RDKit |
