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2-[(Phenylmethyl)Thio]-3-Pyridinecarboxylic Acid
CAS: 112811-90-2 | C13H11NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112811-90-2
Molecular Formula:
C13H11NO2S
Molecular Mass:
245.30 g/mol
Names and Synonyms:
2-[(Phenylmethyl)Thio]-3-Pyridinecarboxylic Acid
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
2-[(Phenylmethyl)thio]-3-pyridinecarboxylic acid
2-(Phenylmethylthio)-3-pyridinecarboxylic acid
2-Benzylsulfanylpyridine-3-carboxylic acid
2-(Benzylsulfanyl)pyridine-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cccnc1SCc1ccccc1
InChI:
InChI=1S/C13H11NO2S/c15-13(16)11-7-4-8-14-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)
Key Properties
Melting Point
190-193 °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 | 245.30 g/mol | CAS Common Chemistry |
| 245.303 g/mol | RDKit | |
| 245.051049592 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CN=C1SCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11NO2S/c15-13(16)11-7-4-8-14-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=OJNZDGDYAXCHPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-193 °C | CAS Common Chemistry |
| Name | 2-[(Phenylmethyl)thio]-3-pyridinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 3.0721000000000016 | RDKit |
| Molar Refractivity | 67.19930000000002 | RDKit |
