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Molecule
5-Phenyl-1,3,4-Oxadiazole-2-Thiol
CAS: 3004-42-0 · C8H6N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3004-42-0
- Molecular Formula
- C8H6N2OS
- Molecular Mass
- 178.22 g/mol
Identifiers
CAS Registry Number
3004-42-0
SMILES
Sc1nnc(-c2ccccc2)o1
InChI Key
FOHWXVBZGSVUGO-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h1-5H,(H,10,12)
Names and Synonyms
- 5-Phenyl-1,3,4-Oxadiazole-2-Thiol Synonym
- 1,3,4-Oxadiazole-2(3H)-thione, 5-phenyl- Synonym
- 1,3,4-Oxadiazole-2-thiol, 5-phenyl- Synonym
- Δ2-1,3,4-Oxadiazoline-5-thione, 2-phenyl- Synonym
- 5-Phenyl-1,3,4-oxadiazole-2(3H)-thione Synonym
- 2-Mercapto-5-phenyl-1,3,4-oxadiazole Synonym
- 5-Phenyl-2-mercapto-1,3,4-oxadiazole Synonym
- 2-Phenyl-5-mercaptooxadiazole Synonym
- 5-Mercapto-2-phenyl-1,3,4-oxadiazole Synonym
- 5-Phenyl-1,3,4-oxadiazole-2-thione Synonym
- 2-Phenyl-1,3,4-oxadiazoline-5-thione Synonym
- 5-Phenyl-2-thioxo-1,3,4-oxadiazoline Synonym
- 2-Phenyl-1,3,4-oxadiazole-5-thione Synonym
- 5-Phenyl-1,3,4-oxadiazole-2-thiol Synonym
- 5-Phenyl-1,3,4-oxadiazole-5-thiol Synonym
- 5-Phenyl-1,3,4-oxadiaole-2-thiol Synonym
- 2-Phenyl-5-mercapto[1,3,4]oxadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.22 g/mol | CAS Common Chemistry |
| 178.21599999999998 g/mol | RDKit | |
| 178.216 g/mol | RDKit | |
| 179.094 g/mol | chempirical lib | |
| Canonical SMILES | S=C1OC(=NN1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h1-5H,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=FOHWXVBZGSVUGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219-220 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 5-Phenyl-1,3,4-oxadiazole-2-thiol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.92 Ų | RDKit |
| LogP | 2.0252999999999997 | RDKit |
| 2.0253 | RDKit | |
| Molar Refractivity | 46.98600000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 178.020083812 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 |
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200 ppm
180
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| 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 = 178.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2OS.
