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5,5′-Dithiobis[1-Phenyl-1H-Tetrazole]
CAS: 5117-07-7 | C14H10N8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5117-07-7
Molecular Formula:
C14H10N8S2
Molecular Mass:
354.42 g/mol
Names and Synonyms:
5,5′-Dithiobis[1-Phenyl-1H-Tetrazole]
1H-Tetrazole, 5,5′-dithiobis[1-phenyl-
1H-Tetrazole, 5,5-dithiobis[1-phenyl-
5,5′-Dithiobis[1-phenyl-1H-tetrazole]
Bis(1-phenyl-1H-tetrazol-5-yl) disulfide
5,5′-Dithiobis(1-phenyl-1H-tetrazole)
Bis(1-phenyl-5-tetrazolyl) disulfide
5,5′-Dithiobis(1-phenyl-1H-tetrazole)
1-Phenyl-5-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)disulfanyl]-1H-1,2,3,4-tetrazole
1-Phenyl-5-[(1-phenyltetrazol-5-yl)disulfanyl]tetrazole
Identifiers:
SMILES:
c1ccc(-n2nnnc2SSc2nnnn2-c2ccccc2)cc1
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
Key Properties
Melting Point
58-60 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.42 g/mol | CAS Common Chemistry |
| 354.4240000000001 g/mol | RDKit | |
| 354.04698432 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 87.19999999999999 Ų | RDKit |
| LogP | 2.4374000000000002 | RDKit |
| Molar Refractivity | 90.02199999999999 | RDKit |
