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5-Methylthio-1,3,4-Thiadiazole-2-Thiol
CAS: 6264-40-0 | C3H4N2S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6264-40-0
Molecular Formula:
C3H4N2S3
Molecular Mass:
164.28 g/mol
Names and Synonyms:
5-Methylthio-1,3,4-Thiadiazole-2-Thiol
1,3,4-Thiadiazole-2(3H)-thione, 5-(methylthio)-
Δ2-1,3,4-Thiadiazoline-5-thione, 2-(methylthio)-
1,3,4-Thiadiazole-2-thiol, 5-(methylthio)-
5-(Methylthio)-1,3,4-thiadiazole-2(3H)-thione
2-Methylmercapto-1,3,4-thiadiazoline-5-thione
5-Methylthio-1,3,4-thiadiazoline-2-thione
2-Methylthio-5-mercapto-1,3,4-thiadiazole
2-Mercapto-5-methylthio-1,3,4-thiadiazole
5-Methylthio-1,3,4-thiadiazole-2-thiol
5-(Methylthio)-1,3,4-thiadiazol-2-thiol
5-Mercapto-2-methylthio-1,3,4-thiadiazole
5-(Methylsulfanyl)-[1,3,4]thiadiazole-2-thiol
Identifiers:
SMILES:
CSc1nnc(S)s1
InChI:
InChI=1S/C3H4N2S3/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6)
Key Properties
Melting Point
134-136 °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 | 164.28 g/mol | CAS Common Chemistry |
| 164.28000000000003 g/mol | RDKit | |
| 163.953661128 g/mol | RDKit | |
| Canonical SMILES | S=C1SC(=NN1)SC | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2S3/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6) | CAS Common Chemistry |
| InChI Key | InChIKey=CFWGYKRJMYXYND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134-136 °C | CAS Common Chemistry |
| Name | 5-Methylthio-1,3,4-thiadiazole-2-thiol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 1.5487 | RDKit |
| Molar Refractivity | 38.942000000000014 | RDKit |
