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Molecule
2,5-Dihydro-5-Thioxo-1H-Tetrazole-1-Acetic Acid
CAS: 57658-36-3 · C3H4N4O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57658-36-3
- Molecular Formula
- C3H4N4O2S
- Molecular Mass
- 160.16 g/mol
Identifiers
CAS Registry Number
57658-36-3
SMILES
O=C(O)Cn1nnnc1S
InChI Key
UOTQEHLQKASWQO-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N4O2S/c8-2(9)1-7-3(10)4-5-6-7/h1H2,(H,8,9)(H,4,6,10)
Names and Synonyms
- 2,5-Dihydro-5-Thioxo-1H-Tetrazole-1-Acetic Acid Systematic Name
- 1H-Tetrazole-1-acetic acid, 2,5-dihydro-5-thioxo- Synonym
- 2,5-Dihydro-5-thioxo-1H-tetrazole-1-acetic acid Synonym
- 1-(Carboxymethyl)-5-mercaptotetrazole Synonym
- 5-Mercapto-1-tetrazolylacetic acid Synonym
- 1-Carboxymethyl-5-tetrazolethiol Synonym
- 5-Mercapto-1H-tetrazole-1-acetic acid Synonym
- 1-(Carboxymethyl)-5-mercapto-1H-tetrazole Synonym
- 1-Carboxymethyl-5-mercapto-1,2,3,4-tetrazole Synonym
- 2-(5-Sulfanylidene-2,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)acetic acid Synonym
- 2-(5-Sulfanyl-1H-1,2,3,4-tetrazol-1-yl)acetic acid Synonym
- 2-(5-Sulfanylidene-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.16 g/mol | CAS Common Chemistry |
| 160.15800000000002 g/mol | RDKit | |
| 160.158 g/mol | RDKit | |
| 161.159 g/mol | chempirical lib | |
| 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 |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.89999999999999 Ų | RDKit |
| 80.9 Ų | RDKit | |
| LogP | -0.9536000000000002 | RDKit |
| -0.9536 | RDKit | |
| -0.91 | chempirical lib | |
| Molar Refractivity | 32.7048 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 160.005496368 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.
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MW = 160.16 g/mol. Edit any field — others recompute live.
