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2-Mercapto-5-Methyl-1,3,4-Thiadiazole
CAS: 29490-19-5 | C3H4N2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29490-19-5
Molecular Formula:
C3H4N2S2
Molecular Weight:
132.213 g/mol
Names and Synonyms:
2-Mercapto-5-Methyl-1,3,4-Thiadiazole
1,3,4-Thiadiazole-2(3H)-thione, 5-methyl-
Δ2-1,3,4-Thiadiazoline-5-thione, 2-methyl-
5-Methyl-1,3,4-thiadiazole-2(3H)-thione
5-Methyl-1,3,4-thiadiazole-2-thiol
2-Mercapto-5-methyl-1,3,4-thiadiazole
5-Mercapto-2-methyl-1,3,4-thiadiazole
5-Methyl-1,3,4-thiadiazolyl-2-thiol
2-Methyl-1,3,4-thiadiazole-5-thiol
5-Methyl-1,3,4-thiadiazol-2-thiol
5-Methyl-2-mercapto-1,3,4-thiadiazole
2-Methyl-5-mercapto-1,3,4-thiadiazole
2-Methyl-1,3,4-thiadiazol-5-thiol
2-Methyl-1,3,4-thiadiazoline-5-thione
5-Methyl-1,3,4-thiazole-2-thione
5-Methyl-2-sulfanyl-1,3,4-thiadiazole
5-Methyl-1,3,4-thiadiazole-2-thione
5-Methyl-3H-1,3,4-thiadiazole-2-thione
5-Methyl-1,3,4-thiadiazole-5-thiol
2-Methyl-5-mercaptothiadiazole
Identifiers:
SMILES:
Cc1nnc(S)s1
InChI:
InChI=1S/C3H4N2S2/c1-2-4-5-3(6)7-2/h1H3,(H,5,6)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.213 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.981590128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 25.78 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.13522 | RDKit |
| molecular_mass | 132.21 g/mol | Legacy Database |
| cas-canonical-smile | S=C1SC(=NN1)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4N2S2/c1-2-4-5-3(6)7-2/h1H3,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=FPVUWZFFEGYCGB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 173-176 °C (decomp) None | Legacy Database |
| cas-name | 2-Mercapto-5-methyl-1,3,4-thiadiazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.897999999999996 | RDKit |
