Back to Search
Luliconazole
CAS: 187164-19-8 | C14H9Cl2N3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
187164-19-8
Molecular Formula:
C14H9Cl2N3S2
Molecular Mass:
354.29 g/mol
Names and Synonyms:
Luliconazole
1H-Imidazole-1-acetonitrile, α-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-, (αE)-
1H-Imidazole-1-acetonitrile, α-[4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-, [R-(E)]-
(αE)-α-[(4R)-4-(2,4-Dichlorophenyl)-1,3-dithiolan-2-ylidene]-1H-imidazole-1-acetonitrile
NND 502
Luliconazole
Lulicon
Luzu
Identifiers:
SMILES:
N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1
InChI:
InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1
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 | 354.29 g/mol | CAS Common Chemistry |
| 354.28700000000003 g/mol | RDKit | |
| 352.9614946480001 g/mol | RDKit | |
| Canonical SMILES | N#CC(=C1SCC(S1)C2=CC=C(Cl)C=C2Cl)N3C=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YTAOBBFIOAEMLL-REQDGWNSSA-N | CAS Common Chemistry |
| Name | Luliconazole | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.61 Ų | RDKit |
| LogP | 5.060880000000003 | RDKit |
| Molar Refractivity | 90.308 | RDKit |
