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Molecule
2,5-Dimercapto-1,3,4-Thiadiazole
CAS: 1072-71-5 · C2H2N2S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1072-71-5
- Molecular Formula
- C2H2N2S3
- Molecular Mass
- 150.25 g/mol
Identifiers
CAS Registry Number
1072-71-5
SMILES
Sc1nnc(S)s1
InChI Key
BIGYLAKFCGVRAN-UHFFFAOYSA-N
InChI
InChI=1S/C2H2N2S3/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 Systematic Name
- 1,3,4-Thiadiazolidine-2,5-dithione Synonym
- Δ2-1,3,4-Thiadiazoline-5-thione, 2-mercapto- Synonym
- 2,5-Dimercaptothiadiazole Synonym
- Bismuthiol I Synonym
- PY 61H Synonym
- 2,5-Dimercapto-1,3,4-thiadiazole Synonym
- Dimercaptothiadiazole Synonym
- Vanchem DMTD Synonym
- 1,3,4-Thiadiazole-2,5-dithiol Synonym
- D 2 Synonym
- D 2 (Chinese flotation agent) Synonym
- Bismuthiol Synonym
- MTD Synonym
- NSC 4645 Synonym
- 2,5-Dithiol-1,3,4-thiadiazole Synonym
- 2,5-Dimercapto-1,3,4-thiazole Synonym
- 2,5-Mercapto-1,3,4-thiadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.25 g/mol | CAS Common Chemistry |
| 150.253 g/mol | RDKit | |
| 152.125 g/mol | chempirical lib | |
| Canonical SMILES | S=C1SC(=S)NN1 | CAS Common Chemistry |
| InChI | InChI=1S/C2H2N2S3/c5-1-3-4-2(6)7-1/h(H,3,5)(H,4,6) | CAS Common Chemistry |
| InChI Key | InChIKey=BIGYLAKFCGVRAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 2,5-Dimercapto-1,3,4-thiadiazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.1155 | RDKit |
| Molar Refractivity | 34.413000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 149.938011064 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 |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 150.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H2N2S3.
