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5-Methylthio-1H-Tetrazole
CAS: 29515-99-9 | C2H4N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29515-99-9
Molecular Formula:
C2H4N4S
Molecular Weight:
116.14900000000002 g/mol
Names and Synonyms:
5-Methylthio-1H-Tetrazole
2H-Tetrazole, 5-(methylthio)-
1H-Tetrazole, 5-(methylthio)-
Tetrazole, 5-(methylthio)-
5-(Methylthio)-2H-tetrazole
5-(Methylthio)tetrazole
5-Methylthio-1H-tetrazole
NSC 141852
5-Methylsulfanyl-1H-tetrazole
Identifiers:
SMILES:
CSc1nn[nH]n1
InChI:
InChI=1S/C2H4N4S/c1-7-2-3-5-6-4-2/h1H3,(H,3,4,5,6)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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 | 116.14900000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.01566712799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.07840000000000008 | RDKit |
| molecular_mass | 116.15 g/mol | Legacy Database |
| cas-canonical-smile | N1=NNC(=N1)SC None | Legacy Database |
| cas-inchi | InChI=1S/C2H4N4S/c1-7-2-3-5-6-4-2/h1H3,(H,3,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=ZBXNFTFKKOSPLD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 150-151 °C None | Legacy Database |
| cas-name | 5-Methylthio-1H-tetrazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.958699999999993 | RDKit |
