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Molecule
5-Benzylthio-1H-Tetrazole
CAS: 21871-47-6 · C8H8N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21871-47-6
- Molecular Formula
- C8H8N4S
- Molecular Mass
- 192.25 g/mol
Identifiers
CAS Registry Number
21871-47-6
SMILES
c1ccc(CSc2nn[nH]n2)cc1
InChI Key
GXGKKIPUFAHZIZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N4S/c1-2-4-7(5-3-1)6-13-8-9-11-12-10-8/h1-5H,6H2,(H,9,10,11,12)
Names and Synonyms
- 5-Benzylthio-1H-Tetrazole Synonym
- 2H-Tetrazole, 5-[(phenylmethyl)thio]- Synonym
- 1H-Tetrazole, 5-(benzylthio)- Synonym
- 1H-Tetrazole, 5-[(phenylmethyl)thio]- Synonym
- Tetrazole, 5-(benzylthio)- Synonym
- 5-[(Phenylmethyl)thio]-2H-tetrazole Synonym
- 5-Benzylmercapto-1,2,3,4-tetrazole Synonym
- 5-Benzylthio-1H-tetrazole Synonym
- NSC 282041 Synonym
- 5-Benzylmercaptotetrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.25 g/mol | CAS Common Chemistry |
| 192.24700000000004 g/mol | RDKit | |
| 192.247 g/mol | RDKit | |
| 193.125 g/mol | chempirical lib | |
| Canonical SMILES | N1=NNC(=N1)SCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N4S/c1-2-4-7(5-3-1)6-13-8-9-11-12-10-8/h1-5H,6H2,(H,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GXGKKIPUFAHZIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C | CAS Common Chemistry |
| Name | 5-Benzylthio-1H-tetrazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| 49.08 Ų | chempirical lib | |
| LogP | 1.492 | RDKit |
| Molar Refractivity | 50.18070000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 192.046967256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 192.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N4S.
