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Molecule
1H-Tetrazole-1-Methanesulfonic Acid, 2,5-Dihydro-5-Thioxo-, Sodium Salt (1:2)
CAS: 66242-82-8 · C2H4N4Na2O3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66242-82-8
- Molecular Formula
- C2H4N4Na2O3S2
- Molecular Mass
- 242.19 g/mol
Identifiers
CAS Registry Number
66242-82-8
SMILES
O=S(=O)(O)Cn1nnnc1S.[Na].[Na]
InChI Key
GGJFGMZDNGDNSH-UHFFFAOYSA-N
InChI
InChI=1S/C2H4N4O3S2.2Na/c7-11(8,9)1-6-2(10)3-4-5-6;;/h1H2,(H,3,5,10)(H,7,8,9);;
Names and Synonyms
- 1H-Tetrazole-1-Methanesulfonic Acid, 2,5-Dihydro-5-Thioxo-, Sodium Salt (1:2) Synonym
- 1H-Tetrazole-1-methanesulfonic acid, 2,5-dihydro-5-thioxo-, sodium salt (1:2) Synonym
- 1H-Tetrazole-1-methanesulfonic acid, 2,5-dihydro-5-thioxo-, disodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.19 g/mol | CAS Common Chemistry |
| 242.19300000000004 g/mol | RDKit | |
| 242.193 g/mol | RDKit | |
| 245.203 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CN1N=NNC1=S | CAS Common Chemistry |
| InChI | InChI=1S/C2H4N4O3S2.2Na/c7-11(8,9)1-6-2(10)3-4-5-6;;/h1H2,(H,3,5,10)(H,7,8,9);; | CAS Common Chemistry |
| InChI Key | InChIKey=GGJFGMZDNGDNSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Tetrazole-1-methanesulfonic acid, 2,5-dihydro-5-thioxo-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.97 Ų | RDKit |
| LogP | -1.9545000000000003 | RDKit |
| -1.9545 | RDKit | |
| Molar Refractivity | 48.125600000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 241.95202054799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 242.19 g/mol. Edit any field — others recompute live.
