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Molecule
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
Identifiers
CAS Registry Number
6264-40-0
SMILES
CSc1nnc(S)s1
InChI Key
CFWGYKRJMYXYND-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N2S3/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6)
Names and Synonyms
- 5-Methylthio-1,3,4-Thiadiazole-2-Thiol Synonym
- 1,3,4-Thiadiazole-2(3H)-thione, 5-(methylthio)- Synonym
- Δ2-1,3,4-Thiadiazoline-5-thione, 2-(methylthio)- Synonym
- 1,3,4-Thiadiazole-2-thiol, 5-(methylthio)- Synonym
- 5-(Methylthio)-1,3,4-thiadiazole-2(3H)-thione Synonym
- 2-Methylmercapto-1,3,4-thiadiazoline-5-thione Synonym
- 5-Methylthio-1,3,4-thiadiazoline-2-thione Synonym
- 2-Methylthio-5-mercapto-1,3,4-thiadiazole Synonym
- 2-Mercapto-5-methylthio-1,3,4-thiadiazole Synonym
- 5-Methylthio-1,3,4-thiadiazole-2-thiol Synonym
- 5-(Methylthio)-1,3,4-thiadiazol-2-thiol Synonym
- 5-Mercapto-2-methylthio-1,3,4-thiadiazole Synonym
- 5-(Methylsulfanyl)-[1,3,4]thiadiazole-2-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.28 g/mol | CAS Common Chemistry |
| 164.28000000000003 g/mol | RDKit | |
| 166.152 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 163.953661128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 164.28 g/mol. Edit any field — others recompute live.
