Back to Search
Molecule
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 Mass
- 116.15 g/mol
Identifiers
CAS Registry Number
29515-99-9
SMILES
CSc1nn[nH]n1
InChI Key
ZBXNFTFKKOSPLD-UHFFFAOYSA-N
InChI
InChI=1S/C2H4N4S/c1-7-2-3-5-6-4-2/h1H3,(H,3,4,5,6)
Names and Synonyms
- 5-Methylthio-1H-Tetrazole Synonym
- 2H-Tetrazole, 5-(methylthio)- Synonym
- 1H-Tetrazole, 5-(methylthio)- Synonym
- Tetrazole, 5-(methylthio)- Synonym
- 5-(Methylthio)-2H-tetrazole Synonym
- 5-(Methylthio)tetrazole Synonym
- 5-Methylthio-1H-tetrazole Synonym
- NSC 141852 Synonym
- 5-Methylsulfanyl-1H-tetrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.15 g/mol | CAS Common Chemistry |
| 116.14900000000002 g/mol | RDKit | |
| 116.149 g/mol | RDKit | |
| 117.027 g/mol | chempirical lib | |
| Canonical SMILES | N1=NNC(=N1)SC | CAS Common Chemistry |
| InChI | InChI=1S/C2H4N4S/c1-7-2-3-5-6-4-2/h1H3,(H,3,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=ZBXNFTFKKOSPLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C | CAS Common Chemistry |
| Name | 5-Methylthio-1H-tetrazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| 49.08 Ų | chempirical lib | |
| LogP | -0.07840000000000008 | RDKit |
| -0.0784 | RDKit | |
| Molar Refractivity | 25.958699999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 116.01566712799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 116.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H4N4S.
