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Molecule
2-Mercaptonicotinic Acid
CAS: 38521-46-9 · C6H5NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38521-46-9
- Molecular Formula
- C6H5NO2S
- Molecular Mass
- 155.18 g/mol
Identifiers
CAS Registry Number
38521-46-9
SMILES
O=C(O)c1cccnc1S
InChI Key
WYKHFQKONWMWQM-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO2S/c8-6(9)4-2-1-3-7-5(4)10/h1-3H,(H,7,10)(H,8,9)
Names and Synonyms
- 2-Mercaptonicotinic Acid Synonym
- 3-Pyridinecarboxylic acid, 1,2-dihydro-2-thioxo- Synonym
- 1,2-Dihydro-2-thioxo-3-pyridinecarboxylic acid Synonym
- 2-Mercaptonicotinic acid Synonym
- 2-Mercaptopyridine-3-carboxylic acid Synonym
- 3-Aza-2-thiosalicylic acid Synonym
- 2-Mercapto-3-carboxypyridine Synonym
- 2-Sulfanylpyridine-3-carboxylic acid Synonym
- 2-Thioxo-1,2-dihydro-pyridine-3-carboxylic acid Synonym
- 2-Sulfanylidene-1H-pyridine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.18 g/mol | CAS Common Chemistry |
| 155.178 g/mol | RDKit | |
| 155.171 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=CNC1=S | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO2S/c8-6(9)4-2-1-3-7-5(4)10/h1-3H,(H,7,10)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=WYKHFQKONWMWQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C | CAS Common Chemistry |
| Name | 2-Mercaptonicotinic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 1.0685 | RDKit |
| Molar Refractivity | 38.44830000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.0040994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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.
External Resources
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MW = 155.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO2S.
