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2,5-Dihydro-5-Thioxo-1H-Tetrazole-1-Acetic Acid
CAS: 57658-36-3 | C3H4N4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57658-36-3
Molecular Formula:
C3H4N4O2S
Molecular Mass:
160.16 g/mol
Names and Synonyms:
2,5-Dihydro-5-Thioxo-1H-Tetrazole-1-Acetic Acid
1H-Tetrazole-1-acetic acid, 2,5-dihydro-5-thioxo-
2,5-Dihydro-5-thioxo-1H-tetrazole-1-acetic acid
1-(Carboxymethyl)-5-mercaptotetrazole
5-Mercapto-1-tetrazolylacetic acid
1-Carboxymethyl-5-tetrazolethiol
5-Mercapto-1H-tetrazole-1-acetic acid
1-(Carboxymethyl)-5-mercapto-1H-tetrazole
1-Carboxymethyl-5-mercapto-1,2,3,4-tetrazole
2-(5-Sulfanylidene-2,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)acetic acid
2-(5-Sulfanyl-1H-1,2,3,4-tetrazol-1-yl)acetic acid
2-(5-Sulfanylidene-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)acetic acid
Identifiers:
SMILES:
O=C(O)Cn1nnnc1S
InChI:
InChI=1S/C3H4N4O2S/c8-2(9)1-7-3(10)4-5-6-7/h1H2,(H,8,9)(H,4,6,10)
Key Properties
Melting Point
179-180 °C (decomp)
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 | 160.16 g/mol | CAS Common Chemistry |
| 160.15800000000002 g/mol | RDKit | |
| 160.005496368 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN1N=NNC1=S | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N4O2S/c8-2(9)1-7-3(10)4-5-6-7/h1H2,(H,8,9)(H,4,6,10) | CAS Common Chemistry |
| InChI Key | InChIKey=UOTQEHLQKASWQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179-180 °C (decomp) | CAS Common Chemistry |
| Name | 2,5-Dihydro-5-thioxo-1H-tetrazole-1-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.89999999999999 Ų | RDKit |
| LogP | -0.9536000000000002 | RDKit |
| Molar Refractivity | 32.7048 | RDKit |
