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Molecule
2-(Phenylthio)-3-Pyridinecarboxylic Acid
CAS: 35620-72-5 · C12H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35620-72-5
- Molecular Formula
- C12H9NO2S
- Molecular Mass
- 231.28 g/mol
Identifiers
CAS Registry Number
35620-72-5
SMILES
O=C(O)c1cccnc1Sc1ccccc1
InChI Key
MGIDOIDQQMOYTH-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO2S/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15)
Names and Synonyms
- 2-(Phenylthio)-3-Pyridinecarboxylic Acid Systematic Name
- 3-Pyridinecarboxylic acid, 2-(phenylthio)- Synonym
- 2-(Phenylthio)-3-pyridinecarboxylic acid Synonym
- 2-(Phenylthio)nicotinic acid Synonym
- 2-Phenylthio-3-pyridinecarboxylic acid Synonym
- 2-(Phenylsulfanyl)pyridine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.28 g/mol | CAS Common Chemistry |
| 231.276 g/mol | RDKit | |
| 233.162 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=CN=C1SC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO2S/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=MGIDOIDQQMOYTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171-171.5 °C | CAS Common Chemistry |
| Name | 2-(Phenylthio)-3-pyridinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| 49.66 Ų | chempirical lib | |
| LogP | 2.931000000000001 | RDKit |
| 2.931 | RDKit | |
| Molar Refractivity | 61.76130000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 231.035399528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
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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.
External Resources
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MW = 231.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NO2S.
