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Molecule
5,5′-Dithiobis[1-Phenyl-1H-Tetrazole]
CAS: 5117-07-7 · C14H10N8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5117-07-7
- Molecular Formula
- C14H10N8S2
- Molecular Mass
- 354.42 g/mol
Identifiers
CAS Registry Number
5117-07-7
SMILES
c1ccc(-n2nnnc2SSc2nnnn2-c2ccccc2)cc1
InChI Key
CJXASCLMZSMFTL-UHFFFAOYSA-N
InChI
InChI=1S/C14H10N8S2/c1-3-7-11(8-4-1)21-13(15-17-19-21)23-24-14-16-18-20-22(14)12-9-5-2-6-10-12/h1-10H
Names and Synonyms
- 5,5′-Dithiobis[1-Phenyl-1H-Tetrazole] Systematic Name
- 1H-Tetrazole, 5,5′-dithiobis[1-phenyl- Synonym
- 1H-Tetrazole, 5,5-dithiobis[1-phenyl- Synonym
- 5,5′-Dithiobis[1-phenyl-1H-tetrazole] Synonym
- Bis(1-phenyl-1H-tetrazol-5-yl) disulfide Synonym
- 5,5′-Dithiobis(1-phenyl-1H-tetrazole) Synonym
- Bis(1-phenyl-5-tetrazolyl) disulfide Synonym
- 5,5′-Dithiobis(1-phenyl-1H-tetrazole) Synonym
- 1-Phenyl-5-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)disulfanyl]-1H-1,2,3,4-tetrazole Synonym
- 1-Phenyl-5-[(1-phenyltetrazol-5-yl)disulfanyl]tetrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.42 g/mol | CAS Common Chemistry |
| 354.4240000000001 g/mol | RDKit | |
| 354.424 g/mol | RDKit | |
| 356.303 g/mol | chempirical lib | |
| Canonical SMILES | N=1N=C(SSC2=NN=NN2C=3C=CC=CC3)N(N1)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10N8S2/c1-3-7-11(8-4-1)21-13(15-17-19-21)23-24-14-16-18-20-22(14)12-9-5-2-6-10-12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=CJXASCLMZSMFTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58-60 °C | CAS Common Chemistry |
| Name | 5,5′-Dithiobis[1-phenyl-1H-tetrazole] | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 87.19999999999999 Ų | RDKit |
| 87.2 Ų | RDKit | |
| LogP | 2.4374000000000002 | RDKit |
| 2.4374 | RDKit | |
| Molar Refractivity | 90.02199999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 354.04698432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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 = 354.42 g/mol. Edit any field — others recompute live.
