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Molecule
2,5-Dimethyl-1,3,4-Thiadiazole
CAS: 27464-82-0 · C4H6N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27464-82-0
- Molecular Formula
- C4H6N2S
- Molecular Mass
- 114.17 g/mol
Identifiers
CAS Registry Number
27464-82-0
SMILES
Cc1nnc(C)s1
InChI Key
JXQGICFGPUAVLJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2S/c1-3-5-6-4(2)7-3/h1-2H3
Names and Synonyms
- 2,5-Dimethyl-1,3,4-Thiadiazole Systematic Name
- 1,3,4-Thiadiazole, 2,5-dimethyl- Synonym
- 2,5-Dimethyl-1,3,4-thiadiazole Synonym
- NSC 93787 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.17 g/mol | CAS Common Chemistry |
| 114.173 g/mol | RDKit | |
| 114.166 g/mol | chempirical lib | |
| Boiling Point | 202.5 °C | CAS Common Chemistry |
| Canonical SMILES | N=1N=C(SC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2S/c1-3-5-6-4(2)7-3/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JXQGICFGPUAVLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65 °C | CAS Common Chemistry |
| Name | 2,5-Dimethyl-1,3,4-thiadiazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 1.15494 | RDKit |
| 1.1549 | RDKit | |
| Molar Refractivity | 29.382999999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 114.02516919199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 114.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2S.
