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2,5-Dimethyl-1,3,4-Thiadiazole
CAS: 27464-82-0 | C4H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27464-82-0
Molecular Formula:
C4H6N2S
Molecular Mass:
114.17 g/mol
Names and Synonyms:
2,5-Dimethyl-1,3,4-Thiadiazole
1,3,4-Thiadiazole, 2,5-dimethyl-
2,5-Dimethyl-1,3,4-thiadiazole
NSC 93787
Identifiers:
SMILES:
Cc1nnc(C)s1
InChI:
InChI=1S/C4H6N2S/c1-3-5-6-4(2)7-3/h1-2H3
Key Properties
Boiling Point
202.5 °C
CAS Common Chemistry
Melting Point
65 °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 | 114.17 g/mol | CAS Common Chemistry |
| 114.173 g/mol | RDKit | |
| 114.02516919199999 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 29.382999999999992 | RDKit |
