Back to Search
Molecule
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 Mass
- 130.18 g/mol
Identifiers
CAS Registry Number
15217-53-5
SMILES
CCn1nnnc1S
InChI Key
JLQLTELAOKOFBV-UHFFFAOYSA-N
InChI
InChI=1S/C3H6N4S/c1-2-7-3(8)4-5-6-7/h2H2,1H3,(H,4,6,8)
Names and Synonyms
- 1-Ethyl-1,2-Dihydro-5H-Tetrazole-5-Thione Synonym
- 5H-Tetrazole-5-thione, 1-ethyl-1,2-dihydro- Synonym
- 1H-Tetrazole-5-thiol, 1-ethyl- Synonym
- 2-Tetrazoline-5-thione, 1-ethyl- Synonym
- 1-Ethyl-1,2-dihydro-5H-tetrazole-5-thione Synonym
- 1-Ethyl-5-mercapto-1,2,3,4-tetrazole Synonym
- 1-Ethyl-2-tetrazoline-5-thione Synonym
- 1-Ethyl-1H-tetrazole-5-thiol Synonym
- 1-Ethyl-5-tetrazolethiol Synonym
- 1-Ethyl-5-mercaptotetrazole Synonym
- 1-Ethyltetrazole-5-thione Synonym
- 1-Ethyl-1H-1,2,3,4-tetrazole-5-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.18 g/mol | CAS Common Chemistry |
| 130.17600000000002 g/mol | RDKit | |
| 130.176 g/mol | RDKit | |
| 131.177 g/mol | chempirical lib | |
| Canonical SMILES | S=C1NN=NN1CC | CAS Common Chemistry |
| InChI | InChI=1S/C3H6N4S/c1-2-7-3(8)4-5-6-7/h2H2,1H3,(H,4,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=JLQLTELAOKOFBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethyl-1,2-dihydro-5H-tetrazole-5-thione | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.6 Ų | RDKit |
| LogP | -0.01830000000000004 | RDKit |
| -0.0183 | RDKit | |
| Molar Refractivity | 30.742999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| Exact Mass | 130.031317192 g/mol | RDKit |
| Boiling Point | 109 °C @ 1 Torr | CAS Common Chemistry |
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.
External Resources
Convert
Quick conversion
MW = 130.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6N4S.
