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Molecule
5-Ethylthio-1H-Tetrazole
CAS: 89797-68-2 · C3H6N4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89797-68-2
- Molecular Formula
- C3H6N4S
- Molecular Mass
- 130.18 g/mol
Identifiers
CAS Registry Number
89797-68-2
SMILES
CCSc1nn[nH]n1
InChI Key
GONFBOIJNUKKST-UHFFFAOYSA-N
InChI
InChI=1S/C3H6N4S/c1-2-8-3-4-6-7-5-3/h2H2,1H3,(H,4,5,6,7)
Names and Synonyms
- 5-Ethylthio-1H-Tetrazole Synonym
- 2H-Tetrazole, 5-(ethylthio)- Synonym
- Tetrazole, 5-(ethylthio)- Synonym
- 1H-Tetrazole, 5-(ethylthio)- Synonym
- 5-(Ethylthio)-2H-tetrazole Synonym
- 5-Ethylthio-1H-tetrazole 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 | |
| 131.054 g/mol | chempirical lib | |
| Canonical SMILES | N1=NNC(=N1)SCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H6N4S/c1-2-8-3-4-6-7-5-3/h2H2,1H3,(H,4,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=GONFBOIJNUKKST-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Ethylthio-1H-tetrazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| 49.08 Ų | chempirical lib | |
| LogP | 0.3116999999999999 | RDKit |
| 0.3117 | RDKit | |
| Molar Refractivity | 30.57569999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| Exact Mass | 130.031317192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 130.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6N4S.
