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1-Ethyl-1,2-Dihydro-5H-Tetrazole-5-Thione
CAS: 15217-53-5 | C3H6N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15217-53-5
Molecular Formula:
C3H6N4S
Molecular Weight:
130.17600000000002 g/mol
Names and Synonyms:
1-Ethyl-1,2-Dihydro-5H-Tetrazole-5-Thione
5H-Tetrazole-5-thione, 1-ethyl-1,2-dihydro-
1H-Tetrazole-5-thiol, 1-ethyl-
2-Tetrazoline-5-thione, 1-ethyl-
1-Ethyl-1,2-dihydro-5H-tetrazole-5-thione
1-Ethyl-5-mercapto-1,2,3,4-tetrazole
1-Ethyl-2-tetrazoline-5-thione
1-Ethyl-1H-tetrazole-5-thiol
1-Ethyl-5-tetrazolethiol
1-Ethyl-5-mercaptotetrazole
1-Ethyltetrazole-5-thione
1-Ethyl-1H-1,2,3,4-tetrazole-5-thiol
Identifiers:
SMILES:
CCn1nnnc1S
InChI:
InChI=1S/C3H6N4S/c1-2-7-3(8)4-5-6-7/h2H2,1H3,(H,4,6,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.17600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.031317192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.6 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.01830000000000004 | RDKit |
| molecular_mass | 130.18 g/mol | Legacy Database |
| cas-boiling-point | 109 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | S=C1NN=NN1CC None | Legacy Database |
| cas-inchi | InChI=1S/C3H6N4S/c1-2-7-3(8)4-5-6-7/h2H2,1H3,(H,4,6,8) None | Legacy Database |
| cas-inchi-key | InChIKey=JLQLTELAOKOFBV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Ethyl-1,2-dihydro-5H-tetrazole-5-thione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.742999999999995 | RDKit |
