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1,2-Dihydro-1-(2-Hydroxyethyl)-5H-Tetrazole-5-Thione
CAS: 56610-81-2 | C3H6N4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56610-81-2
Molecular Formula:
C3H6N4OS
Molecular Weight:
146.175 g/mol
Names and Synonyms:
1,2-Dihydro-1-(2-Hydroxyethyl)-5H-Tetrazole-5-Thione
5H-Tetrazole-5-thione, 1,2-dihydro-1-(2-hydroxyethyl)-
1,2-Dihydro-1-(2-hydroxyethyl)-5H-tetrazole-5-thione
1-(2-Hydroxyethyl)tetrazole-5-thiol
5-Mercapto-1-tetrazoleethanol
5-Mercapto-1-(2-hydroxyethyl)-1H-tetrazole
1-(2-Hydroxyethyl)-5-mercaptotetrazole
[1-(2-Hydroxyethyl)-1H-1H-tetrazol-5-yl]thiol
1-(2-Hydroxyethyl)-5-mercapto-1H-tetrazole
1-(2-Hydroxyethyl)-1H-tetrazole-5-thiol
1-(2-Hydroxyethyl)-2H-tetrazole-5-thione
2-(5-Sulfanyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-ol
Identifiers:
SMILES:
OCCn1nnnc1S
InChI:
InChI=1S/C3H6N4OS/c8-2-1-7-3(9)4-5-6-7/h8H,1-2H2,(H,4,6,9)
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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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
80
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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 | 146.175 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.026231812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.83 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.0459000000000005 | RDKit |
| molecular_mass | 146.18 g/mol | Legacy Database |
| cas-canonical-smile | S=C1NN=NN1CCO None | Legacy Database |
| cas-inchi | InChI=1S/C3H6N4OS/c8-2-1-7-3(9)4-5-6-7/h8H,1-2H2,(H,4,6,9) None | Legacy Database |
| cas-inchi-key | InChIKey=YKYUEQRWYGVUKB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,2-Dihydro-1-(2-hydroxyethyl)-5H-tetrazole-5-thione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.154799999999994 | RDKit |
