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Molecule
Hexythiazox
CAS: 78587-05-0 · C17H21ClN2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78587-05-0
- Molecular Formula
- C17H21ClN2O2S
- Molecular Mass
- 352.89 g/mol
Identifiers
CAS Registry Number
78587-05-0
SMILES
C[C@H]1[C@H](c2ccc(Cl)cc2)SC(=O)N1C(O)=NC1CCCCC1
InChI Key
XGWIJUOSCAQSSV-VFYXSWHGNA-N
InChI
InChI=1/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/s2
Names and Synonyms
- Hexythiazox Common Name
- 3-Thiazolidinecarboxamide, 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-, (4R,5R)-rel- Synonym
- 3-Thiazolidinecarboxamide, 5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-, trans- Synonym
- rel-(4R,5R)-5-(4-Chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-3-thiazolidinecarboxamide Synonym
- Hexythiazox Synonym
- Nissorun Synonym
- NA 73 Synonym
- Trevi Synonym
- Matacar Synonym
- Calibre Synonym
- Cesar Synonym
- Ordoval Synonym
- Savey Synonym
- Savey PM Synonym
- Hexygon Synonym
- Zeldox Synonym
- Onager Synonym
- GWN 2106 Synonym
- Maiden Synonym
- Maccomite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.89 g/mol | CAS Common Chemistry |
| 352.8870000000002 g/mol | RDKit | |
| 352.887 g/mol | RDKit | |
| 352.877 g/mol | chempirical lib | |
| Canonical SMILES | O=C1SC(C2=CC=C(Cl)C=C2)C(N1C(=O)NC3CCCCC3)C | CAS Common Chemistry |
| InChI | InChI=1/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=XGWIJUOSCAQSSV-VFYXSWHGNA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | Hexythiazox | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.900000000000006 Ų | RDKit |
| 52.9 Ų | RDKit | |
| LogP | 5.185100000000004 | RDKit |
| 5.1851 | RDKit | |
| Molar Refractivity | 95.41780000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5294 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 352.10122659200005 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 |
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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 = 352.89 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H21ClN2O2S.
