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Molecule
Lanoconazole
CAS: 101530-10-3 · C14H10ClN3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 101530-10-3
- Molecular Formula
- C14H10ClN3S2
- Molecular Mass
- 319.84 g/mol
Identifiers
CAS Registry Number
101530-10-3
SMILES
N#C/C(=C1/SCC(c2ccccc2Cl)S1)n1ccnc1
InChI Key
ZRTQSJFIDWNVJW-WYMLVPIENA-N
InChI
InChI=1/C14H10ClN3S2/c15-11-4-2-1-3-10(11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2/b14-12+
Names and Synonyms
- Lanoconazole Synonym
- 1H-Imidazole-1-acetonitrile, α-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-, (αE)- Synonym
- 1H-Imidazole-1-acetonitrile, α-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-, (E)-(±)- Synonym
- (αE)-α-[4-(2-Chlorophenyl)-1,3-dithiolan-2-ylidene]-1H-imidazole-1-acetonitrile Synonym
- Latoconazole Synonym
- Lanoconazole Synonym
- NND 318 Synonym
- TJN 318 Synonym
- 1H-Imidazole-1-acetonitrile, α-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-, (E)- Synonym
- Astat Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.84 g/mol | CAS Common Chemistry |
| 319.84200000000004 g/mol | RDKit | |
| 319.842 g/mol | RDKit | |
| 320.833 g/mol | chempirical lib | |
| Canonical SMILES | N#CC(=C1SCC(S1)C=2C=CC=CC2Cl)N3C=NC=C3 | CAS Common Chemistry |
| InChI | InChI=1/C14H10ClN3S2/c15-11-4-2-1-3-10(11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2/b14-12+ | CAS Common Chemistry |
| InChI Key | InChIKey=ZRTQSJFIDWNVJW-WYMLVPIENA-N | CAS Common Chemistry |
| Melting Point | 141.5 °C | CAS Common Chemistry |
| Name | Lanoconazole | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.61 Ų | RDKit |
| LogP | 4.407480000000002 | RDKit |
| 4.4075 | RDKit | |
| Molar Refractivity | 85.29800000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 319.000467 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 319.84 g/mol. Edit any field — others recompute live.
