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1H-Tetrazole-1-Methanesulfonic Acid, 2,5-Dihydro-5-Thioxo-, Sodium Salt (1:2)
CAS: 66242-82-8 | C2H4N4Na2O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66242-82-8
Molecular Formula:
C2H4N4Na2O3S2
Molecular Mass:
242.19 g/mol
Names and Synonyms:
1H-Tetrazole-1-Methanesulfonic Acid, 2,5-Dihydro-5-Thioxo-, Sodium Salt (1:2)
1H-Tetrazole-1-methanesulfonic acid, 2,5-dihydro-5-thioxo-, sodium salt (1:2)
1H-Tetrazole-1-methanesulfonic acid, 2,5-dihydro-5-thioxo-, disodium salt
Identifiers:
SMILES:
O=S(=O)(O)Cn1nnnc1S.[Na].[Na]
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);;
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 | 242.19 g/mol | CAS Common Chemistry |
| 242.19300000000004 g/mol | RDKit | |
| 241.95202054799998 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 48.125600000000006 | RDKit |
