Back to Search
1,3,4-Thiadiazole-2-Thiol
CAS: 18686-82-3 | C2H2N2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18686-82-3
Molecular Formula:
C2H2N2S2
Molecular Mass:
118.19 g/mol
Names and Synonyms:
1,3,4-Thiadiazole-2-Thiol
1,3,4-Thiadiazole-2(3H)-thione
Δ2-1,3,4-Thiadiazoline-5-thione
5-Mercapto-1,3,4-thiadiazole
2-Mercapto-1,3,4-thiadiazole
1,3,4-Thiadiazole-2-thione
1,3,4-Thiadiazole-2-thiol
1,3,4-Thiadiazole-5-thiol
NSC 184817
1,3,4-Thiadiazol-2-thione
CA 1703
Identifiers:
SMILES:
Sc1nncs1
InChI:
InChI=1S/C2H2N2S2/c5-2-4-3-1-6-2/h1H,(H,4,5)
Key Properties
Melting Point
143 °C
CAS Common Chemistry
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 | 118.19 g/mol | CAS Common Chemistry |
| 118.18599999999998 g/mol | RDKit | |
| 117.965940064 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 |
| LogP | 0.8268 | RDKit |
| Molar Refractivity | 27.160999999999998 | RDKit |
