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Molecule
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
Identifiers
CAS Registry Number
112811-90-2
SMILES
O=C(O)c1cccnc1SCc1ccccc1
InChI Key
OJNZDGDYAXCHPB-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-[(Phenylmethyl)Thio]-3-Pyridinecarboxylic Acid Systematic Name
- 3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]- Synonym
- 2-[(Phenylmethyl)thio]-3-pyridinecarboxylic acid Synonym
- 2-(Phenylmethylthio)-3-pyridinecarboxylic acid Synonym
- 2-Benzylsulfanylpyridine-3-carboxylic acid Synonym
- 2-(Benzylsulfanyl)pyridine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.30 g/mol | CAS Common Chemistry |
| 245.303 g/mol | RDKit | |
| 245.296 g/mol | chempirical lib | |
| 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 |
| 3.0721 | RDKit | |
| Molar Refractivity | 67.19930000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 245.051049592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 245.30 g/mol. Edit any field — others recompute live.
