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4-(2,5-Dihydro-5-Thioxo-1H-Tetrazol-1-Yl)Benzoic Acid
CAS: 23249-95-8 | C8H6N4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23249-95-8
Molecular Formula:
C8H6N4O2S
Molecular Mass:
222.23 g/mol
Names and Synonyms:
4-(2,5-Dihydro-5-Thioxo-1H-Tetrazol-1-Yl)Benzoic Acid
Benzoic acid, 4-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)-
Benzoic acid, p-(5-mercapto-1H-tetrazol-1-yl)-
4-(2,5-Dihydro-5-thioxo-1H-tetrazol-1-yl)benzoic acid
1-(4-Carboxyphenyl)-5-mercaptotetrazole
1-(4-Carboxyphenyl)-5-mercapto-1H-tetrazole
4-(5-Sulfanyl-1H-tetrazol-1-yl)benzoic acid
Identifiers:
SMILES:
O=C(O)c1ccc(-n2nnnc2S)cc1
InChI:
InChI=1S/C8H6N4O2S/c13-7(14)5-1-3-6(4-2-5)12-8(15)9-10-11-12/h1-4H,(H,13,14)(H,9,11,15)
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
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.23 g/mol | CAS Common Chemistry |
| 222.229 g/mol | RDKit | |
| 222.021146432 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)N2N=NNC2=S | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N4O2S/c13-7(14)5-1-3-6(4-2-5)12-8(15)9-10-11-12/h1-4H,(H,13,14)(H,9,11,15) | CAS Common Chemistry |
| InChI Key | InChIKey=GDVFHEXRJFFDDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(2,5-Dihydro-5-thioxo-1H-tetrazol-1-yl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.89999999999999 Ų | RDKit |
| LogP | 0.6491999999999998 | RDKit |
| Molar Refractivity | 53.36530000000001 | RDKit |
