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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 Weight:
114.173 g/mol
Names and Synonyms:
2,5-Dimethyl-1,3,4-Thiadiazole
NSC 93787
2,5-Dimethyl-1,3,4-thiadiazole
1,3,4-Thiadiazole, 2,5-dimethyl-
Identifiers:
SMILES:
Cc1nnc(C)s1
InChI:
InChI=1S/C4H6N2S/c1-3-5-6-4(2)7-3/h1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 114.173 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.02516919199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 1.15494 | RDKit |
| molecular_mass | 114.17 g/mol | Legacy Database |
| cas-boiling-point | 202.5 °C None | Legacy Database |
| cas-canonical-smile | N=1N=C(SC1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N2S/c1-3-5-6-4(2)7-3/h1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JXQGICFGPUAVLJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 65 °C None | Legacy Database |
| cas-name | 2,5-Dimethyl-1,3,4-thiadiazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.382999999999992 | RDKit |
