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Molecule
2,5-Dimercapto-1,3,4-Thiadiazole Dipotassium Salt
CAS: 4628-94-8 · C2H2K2N2S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4628-94-8
- Molecular Formula
- C2H2K2N2S3
- Molecular Mass
- 228.45 g/mol
Identifiers
CAS Registry Number
4628-94-8
SMILES
Sc1nnc(S)s1.[K].[K]
InChI Key
APBOZDGTRCWHKW-UHFFFAOYSA-N
InChI
InChI=1S/C2H2N2S3.2K/c5-1-3-4-2(6)7-1;;/h(H,3,5)(H,4,6);;
Names and Synonyms
- 2,5-Dimercapto-1,3,4-Thiadiazole Dipotassium Salt Systematic Name
- 1,3,4-Thiadiazolidine-2,5-dithione, potassium salt (1:2) Synonym
- 1,3,4-Thiadiazole-2,5-dithiol, dipotassium salt Synonym
- 1,3,4-Thiadiazolidine-2,5-dithione, dipotassium salt Synonym
- 1,3,4-Thiadiazole-2,5-di(potassiomercaptide) Synonym
- 2,5-Dimercapto-1,3,4-thiadiazole dipotassium salt Synonym
- Dipotassium 1,3,4-thiadiazole-2,5-dithiolate Synonym
- K bismuthiol Synonym
- Dipotassium (5-sulfanidyl-1,3,4-thiadiazol-2-yl)sulfanide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.45 g/mol | CAS Common Chemistry |
| 228.449 g/mol | RDKit | |
| 232.337 g/mol | chempirical lib | |
| Canonical SMILES | [K].S=C1SC(=S)NN1 | CAS Common Chemistry |
| InChI | InChI=1S/C2H2N2S3.2K/c5-1-3-4-2(6)7-1;;/h(H,3,5)(H,4,6);; | CAS Common Chemistry |
| InChI Key | InChIKey=APBOZDGTRCWHKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dimercapto-1,3,4-thiadiazole dipotassium salt | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 0.35389999999999994 | RDKit |
| 0.3539 | RDKit | |
| Molar Refractivity | 45.92100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 227.865424424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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.
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MW = 228.45 g/mol. Edit any field — others recompute live.
