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Molecule
Tinidazole
CAS: 19387-91-8 · C8H13N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19387-91-8
- Molecular Formula
- C8H13N3O4S
- Molecular Mass
- 247.28 g/mol
Identifiers
CAS Registry Number
19387-91-8
SMILES
CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
InChI Key
HJLSLZFTEKNLFI-UHFFFAOYSA-N
InChI
InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3
Names and Synonyms
- Tinidazole Common Name
- 1H-Imidazole, 1-[2-(ethylsulfonyl)ethyl]-2-methyl-5-nitro- Synonym
- Imidazole, 1-[2-(ethylsulfonyl)ethyl]-2-methyl-5-nitro- Synonym
- 1-[2-(Ethylsulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole Synonym
- Tinidazole Synonym
- 1-(Ethylsulfonylethyl)-2-methyl-5-nitroimidazole Synonym
- CP 12574 Synonym
- Ethyl [2-(2-methyl-5-nitroimidazol-1-yl)ethyl] sulfone Synonym
- Tinidazol Synonym
- Glongyn Synonym
- Fasigyn Synonym
- Bioshik Synonym
- Sorquetan Synonym
- Trimonase Synonym
- Simplotan Synonym
- Fasigin Synonym
- Tricolam Synonym
- Pletil Synonym
- Tiprogyn Synonym
- Tini 300 Synonym
- Tindamax Synonym
- Amtiba Synonym
- 1-(2-Ethylsulfonylethyl)-2-methyl-5-nitroimidazole Synonym
- Protozol Synonym
- 1-[2′-(Ethylsulfonyl)-ethyl]-2-methyl-5-nitroimidazole Synonym
- 1-[2-(Ethanesulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole Synonym
- 1-(2-Ethanesulfonyl-ethyl)-2-methyl-5-nitro-1H-imidazole Synonym
- Sporinex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.28 g/mol | CAS Common Chemistry |
| 247.27599999999998 g/mol | RDKit | |
| 247.276 g/mol | RDKit | |
| 248.277 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CN=C(N1CCS(=O)(=O)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HJLSLZFTEKNLFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-128 °C | CAS Common Chemistry |
| Name | Tinidazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.1 Ų | RDKit |
| LogP | 0.5344200000000001 | RDKit |
| 0.5344 | RDKit | |
| Molar Refractivity | 57.946200000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| Exact Mass | 247.062676896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 247.28 g/mol. Edit any field — others recompute live.
