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5-Benzylthio-1H-Tetrazole
CAS: 21871-47-6 | C8H8N4S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
21871-47-6
Molecular Formula:
C8H8N4S
Molecular Mass:
192.25 g/mol
Names and Synonyms:
5-Benzylthio-1H-Tetrazole
2H-Tetrazole, 5-[(phenylmethyl)thio]-
1H-Tetrazole, 5-(benzylthio)-
1H-Tetrazole, 5-[(phenylmethyl)thio]-
Tetrazole, 5-(benzylthio)-
5-[(Phenylmethyl)thio]-2H-tetrazole
5-Benzylmercapto-1,2,3,4-tetrazole
5-Benzylthio-1H-tetrazole
NSC 282041
5-Benzylmercaptotetrazole
Identifiers:
SMILES:
c1ccc(CSc2nn[nH]n2)cc1
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)
Key Properties
Melting Point
150-151 °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 | 192.25 g/mol | CAS Common Chemistry |
| 192.24700000000004 g/mol | RDKit | |
| 192.046967256 g/mol | RDKit | |
| 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 |
| LogP | 1.492 | RDKit |
| Molar Refractivity | 50.18070000000001 | RDKit |
