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Molecule
2-(2-Pyrimidinylthio)Acetic Acid
CAS: 88768-45-0 · C6H6N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88768-45-0
- Molecular Formula
- C6H6N2O2S
- Molecular Mass
- 170.19 g/mol
Identifiers
CAS Registry Number
88768-45-0
SMILES
O=C(O)CSc1ncccn1
InChI Key
NIEOYUNNKKAQKI-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O2S/c9-5(10)4-11-6-7-2-1-3-8-6/h1-3H,4H2,(H,9,10)
Names and Synonyms
- 2-(2-Pyrimidinylthio)Acetic Acid Systematic Name
- Acetic acid, 2-(2-pyrimidinylthio)- Synonym
- Acetic acid, (2-pyrimidinylthio)- Synonym
- 2-(2-Pyrimidinylthio)acetic acid Synonym
- (2-Pyrimidylthio)acetic acid Synonym
- [(Pyrimidin-2-yl)thio]acetic acid Synonym
- 4-Pyrimidylthioacetic acid Synonym
- 2-(Carboxymethylthio)pyrimidine Synonym
- (Pyrimidin-2-ylsulfanyl)acetic acid Synonym
- 2-(Pyrimidin-2-ylsulfanyl)acetic acid Synonym
- 2-Pyrimidin-2-ylsulfanylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.19 g/mol | CAS Common Chemistry |
| 170.19300000000004 g/mol | RDKit | |
| 170.193 g/mol | RDKit | |
| 172.079 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CSC1=NC=CC=N1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O2S/c9-5(10)4-11-6-7-2-1-3-8-6/h1-3H,4H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=NIEOYUNNKKAQKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199-200 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-(2-Pyrimidinylthio)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.08 Ų | RDKit |
| 61.69 Ų | chempirical lib | |
| LogP | 0.6533 | RDKit |
| Molar Refractivity | 40.39180000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 170.014998432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
7
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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.
External Resources
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MW = 170.19 g/mol. Edit any field — others recompute live.
