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Molecule
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
Identifiers
CAS Registry Number
10351-19-6
SMILES
O=C(O)CSc1ccncc1
InChI Key
PGUPJAPHYIEKLT-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2S/c9-7(10)5-11-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)
Names and Synonyms
- 2-(4-Pyridinylthio)Acetic Acid Synonym
- Acetic acid, 2-(4-pyridinylthio)- Synonym
- Acetic acid, (4-pyridylthio)- Synonym
- Acetic acid, (4-pyridinylthio)- Synonym
- 2-(4-Pyridinylthio)acetic acid Synonym
- 4-[(Carboxymethyl)thio]pyridine Synonym
- 4-Pyridylthioacetic acid Synonym
- 4-Pyridinylthioacetic acid Synonym
- 4-Pyridinylsulfanylacetic acid Synonym
- 4-Pyridylmercaptoacetic acid Synonym
- 2-(Pyridin-4-ylsulfanyl)acetic acid Synonym
- 2-Pyridin-4-ylsulfanylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.21 g/mol | CAS Common Chemistry |
| 169.205 g/mol | RDKit | |
| 171.091 g/mol | chempirical lib | |
| 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 |
| 49.66 Ų | chempirical lib | |
| LogP | 1.2583 | RDKit |
| Molar Refractivity | 42.596800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 169.019749464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 169.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO2S.
