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2-(4-Pyridinylthio)Acetic Acid
CAS: 10351-19-6 | C7H7NO2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
10351-19-6
Molecular Formula:
C7H7NO2S
Molecular Mass:
169.21 g/mol
Names and Synonyms:
2-(4-Pyridinylthio)Acetic Acid
Acetic acid, 2-(4-pyridinylthio)-
Acetic acid, (4-pyridylthio)-
Acetic acid, (4-pyridinylthio)-
2-(4-Pyridinylthio)acetic acid
4-[(Carboxymethyl)thio]pyridine
4-Pyridylthioacetic acid
4-Pyridinylthioacetic acid
4-Pyridinylsulfanylacetic acid
4-Pyridylmercaptoacetic acid
2-(Pyridin-4-ylsulfanyl)acetic acid
2-Pyridin-4-ylsulfanylacetic acid
Identifiers:
SMILES:
O=C(O)CSc1ccncc1
InChI:
InChI=1S/C7H7NO2S/c9-7(10)5-11-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)
Key Properties
Melting Point
270 °C (decomp)
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 | 169.21 g/mol | CAS Common Chemistry |
| 169.205 g/mol | RDKit | |
| 169.019749464 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CSC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2S/c9-7(10)5-11-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PGUPJAPHYIEKLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C (decomp) | CAS Common Chemistry |
| Name | 2-(4-Pyridinylthio)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 1.2583 | RDKit |
| Molar Refractivity | 42.596800000000016 | RDKit |
