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Molecule
2-Mercapto-5-Methyl-1,3,4-Thiadiazole
CAS: 29490-19-5 · C3H4N2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29490-19-5
- Molecular Formula
- C3H4N2S2
- Molecular Mass
- 132.21 g/mol
Identifiers
CAS Registry Number
29490-19-5
SMILES
Cc1nnc(S)s1
InChI Key
FPVUWZFFEGYCGB-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N2S2/c1-2-4-5-3(6)7-2/h1H3,(H,5,6)
Names and Synonyms
- 2-Mercapto-5-Methyl-1,3,4-Thiadiazole Synonym
- 1,3,4-Thiadiazole-2(3H)-thione, 5-methyl- Synonym
- Δ2-1,3,4-Thiadiazoline-5-thione, 2-methyl- Synonym
- 5-Methyl-1,3,4-thiadiazole-2(3H)-thione Synonym
- 5-Methyl-1,3,4-thiadiazole-2-thiol Synonym
- 2-Mercapto-5-methyl-1,3,4-thiadiazole Synonym
- 5-Mercapto-2-methyl-1,3,4-thiadiazole Synonym
- 5-Methyl-1,3,4-thiadiazolyl-2-thiol Synonym
- 2-Methyl-1,3,4-thiadiazole-5-thiol Synonym
- 5-Methyl-1,3,4-thiadiazol-2-thiol Synonym
- 5-Methyl-2-mercapto-1,3,4-thiadiazole Synonym
- 2-Methyl-5-mercapto-1,3,4-thiadiazole Synonym
- 2-Methyl-1,3,4-thiadiazol-5-thiol Synonym
- 2-Methyl-1,3,4-thiadiazoline-5-thione Synonym
- 5-Methyl-1,3,4-thiazole-2-thione Synonym
- 5-Methyl-2-sulfanyl-1,3,4-thiadiazole Synonym
- 5-Methyl-1,3,4-thiadiazole-2-thione Synonym
- 5-Methyl-3H-1,3,4-thiadiazole-2-thione Synonym
- 5-Methyl-1,3,4-thiadiazole-5-thiol Synonym
- 2-Methyl-5-mercaptothiadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.21 g/mol | CAS Common Chemistry |
| 132.213 g/mol | RDKit | |
| 132.199 g/mol | chempirical lib | |
| Canonical SMILES | S=C1SC(=NN1)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2S2/c1-2-4-5-3(6)7-2/h1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=FPVUWZFFEGYCGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173-176 °C (decomp) | CAS Common Chemistry |
| Name | 2-Mercapto-5-methyl-1,3,4-thiadiazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.13522 | RDKit |
| 1.1352 | RDKit | |
| 1.05 | chempirical lib | |
| Molar Refractivity | 31.897999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 131.981590128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 132.21 g/mol. Edit any field — others recompute live.
