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Molecule
1,3,4-Thiadiazole-2-Thiol
CAS: 18686-82-3 · C2H2N2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18686-82-3
- Molecular Formula
- C2H2N2S2
- Molecular Mass
- 118.19 g/mol
Identifiers
CAS Registry Number
18686-82-3
SMILES
Sc1nncs1
InChI Key
JLAMDELLBBZOOX-UHFFFAOYSA-N
InChI
InChI=1S/C2H2N2S2/c5-2-4-3-1-6-2/h1H,(H,4,5)
Names and Synonyms
- 1,3,4-Thiadiazole-2-Thiol Systematic Name
- 1,3,4-Thiadiazole-2(3H)-thione Synonym
- Δ2-1,3,4-Thiadiazoline-5-thione Synonym
- 5-Mercapto-1,3,4-thiadiazole Synonym
- 2-Mercapto-1,3,4-thiadiazole Synonym
- 1,3,4-Thiadiazole-2-thione Synonym
- 1,3,4-Thiadiazole-2-thiol Synonym
- 1,3,4-Thiadiazole-5-thiol Synonym
- NSC 184817 Synonym
- 1,3,4-Thiadiazol-2-thione Synonym
- CA 1703 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.19 g/mol | CAS Common Chemistry |
| 118.18599999999998 g/mol | RDKit | |
| 118.186 g/mol | RDKit | |
| Canonical SMILES | S=C1SC=NN1 | CAS Common Chemistry |
| InChI | InChI=1S/C2H2N2S2/c5-2-4-3-1-6-2/h1H,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=JLAMDELLBBZOOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | 1,3,4-Thiadiazole-2-thiol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 0.8268 | RDKit |
| Molar Refractivity | 27.160999999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 117.965940064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| 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 |
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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 = 118.19 g/mol. Edit any field — others recompute live.
