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2,5-Dihydro-5-Thioxo-1H-Tetrazole-1-Methanesulfonic Acid
CAS: 67146-22-9 | C2H4N4O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67146-22-9
Molecular Formula:
C2H4N4O3S2
Molecular Mass:
196.21 g/mol
Names and Synonyms:
2,5-Dihydro-5-Thioxo-1H-Tetrazole-1-Methanesulfonic Acid
1H-Tetrazole-1-methanesulfonic acid, 2,5-dihydro-5-thioxo-
2,5-Dihydro-5-thioxo-1H-tetrazole-1-methanesulfonic acid
5-Mercapto-1-tetrazolemethanesulfonic acid
1-Sulfomethyl-5-mercapto-1,2,3,4-tetrazole
(5-Sulfanyl-1H-1,2,3,4-tetrazol-1-yl)methanesulfonic acid
Identifiers:
SMILES:
O=S(=O)(O)Cn1nnnc1S
InChI:
InChI=1S/C2H4N4O3S2/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 |
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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 | 196.21 g/mol | CAS Common Chemistry |
| 196.21300000000002 g/mol | RDKit | |
| 195.972481988 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)CN1N=NNC1=S | CAS Common Chemistry |
| InChI | InChI=1S/C2H4N4O3S2/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=NLDLXEAUMGUSPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dihydro-5-thioxo-1H-tetrazole-1-methanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | -1.1929000000000003 | RDKit |
| Molar Refractivity | 36.61760000000001 | RDKit |
