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Molecule
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
Identifiers
CAS Registry Number
23249-95-8
SMILES
O=C(O)c1ccc(-n2nnnc2S)cc1
InChI Key
GDVFHEXRJFFDDB-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(2,5-Dihydro-5-Thioxo-1H-Tetrazol-1-Yl)Benzoic Acid Systematic Name
- Benzoic acid, 4-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)- Synonym
- Benzoic acid, p-(5-mercapto-1H-tetrazol-1-yl)- Synonym
- 4-(2,5-Dihydro-5-thioxo-1H-tetrazol-1-yl)benzoic acid Synonym
- 1-(4-Carboxyphenyl)-5-mercaptotetrazole Synonym
- 1-(4-Carboxyphenyl)-5-mercapto-1H-tetrazole Synonym
- 4-(5-Sulfanyl-1H-tetrazol-1-yl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.23 g/mol | CAS Common Chemistry |
| 222.229 g/mol | RDKit | |
| 223.23 g/mol | chempirical lib | |
| 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 |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.89999999999999 Ų | RDKit |
| 80.9 Ų | RDKit | |
| LogP | 0.6491999999999998 | RDKit |
| 0.6492 | RDKit | |
| Molar Refractivity | 53.36530000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 222.021146432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
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MW = 222.23 g/mol. Edit any field — others recompute live.
