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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
Names and Synonyms:
2-(Phenylthio)-3-Pyridinecarboxylic Acid
3-Pyridinecarboxylic acid, 2-(phenylthio)-
2-(Phenylthio)-3-pyridinecarboxylic acid
2-(Phenylthio)nicotinic acid
2-Phenylthio-3-pyridinecarboxylic acid
2-(Phenylsulfanyl)pyridine-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cccnc1Sc1ccccc1
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)
Key Properties
Melting Point
171-171.5 °C
CAS Common Chemistry
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
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.28 g/mol | CAS Common Chemistry |
| 231.276 g/mol | RDKit | |
| 231.035399528 g/mol | RDKit | |
| 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 |
| LogP | 2.931000000000001 | RDKit |
| Molar Refractivity | 61.76130000000003 | RDKit |
