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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 Weight:
150.253 g/mol
Names and Synonyms:
2,5-Dimercapto-1,3,4-Thiadiazole
2,5-Mercapto-1,3,4-thiadiazole
2,5-Dimercapto-1,3,4-thiazole
2,5-Dithiol-1,3,4-thiadiazole
NSC 4645
MTD
Bismuthiol
D 2 (Chinese flotation agent)
D 2
1,3,4-Thiadiazole-2,5-dithiol
Vanchem DMTD
Dimercaptothiadiazole
2,5-Dimercapto-1,3,4-thiadiazole
PY 61H
Bismuthiol I
2,5-Dimercaptothiadiazole
Δ2-1,3,4-Thiadiazoline-5-thione, 2-mercapto-
1,3,4-Thiadiazolidine-2,5-dithione
Identifiers:
SMILES:
Sc1nnc(S)s1
InChI:
InChI=1S/C2H2N2S3/c5-1-3-4-2(6)7-1/h(H,3,5)(H,4,6)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 150.25 g/mol | Legacy Database |
| cas-canonical-smile | S=C1SC(=S)NN1 | Legacy Database | |
| cas-inchi | InChI=1S/C2H2N2S3/c5-1-3-4-2(6)7-1/h(H,3,5)(H,4,6) | Legacy Database | |
| cas-inchi-key | InChIKey=BIGYLAKFCGVRAN-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 170 °C @ Solvent: Ethyl acetate | Legacy Database | |
| cas-name | 2,5-Dimercapto-1,3,4-thiadiazole | Legacy Database | |
| LogP | 1.1155 | RDKit | |
| Molecular | Molecular Weight | 150.253 g/mol | RDKit |
| Exact | Exact Molecular Weight | 149.938011064 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 25.78 Ų | RDKit |
| Molar | Molar Refractivity | 34.413000000000004 | RDKit |
