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2-[(4-Methyl-2-Pyrimidinyl)Thio]Acetic Acid
CAS: 46118-95-0 | C7H8N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
46118-95-0
Molecular Formula:
C7H8N2O2S
Molecular Mass:
184.22 g/mol
Names and Synonyms:
2-[(4-Methyl-2-Pyrimidinyl)Thio]Acetic Acid
Acetic acid, 2-[(4-methyl-2-pyrimidinyl)thio]-
Acetic acid, [(4-methyl-2-pyrimidinyl)thio]-
2-[(4-Methyl-2-pyrimidinyl)thio]acetic acid
2-(Carboxymethylthio)-4-methylpyrimidine
[(4-Methyl-2-pyrimidinyl)sulfanyl]acetic acid
NSC 164942
2-[(4-Methylpyrimidin-2-yl)thio]acetic acid
[(4-Methyl-2-pyrimidinyl)thio]acetic acid
2-(4-Methylpyrimidin-2-yl)sulfanylacetic acid
2-[(4-Methylpyrimidin-2-yl)sulfanyl]acetic acid
Identifiers:
SMILES:
Cc1ccnc(SCC(=O)O)n1
InChI:
InChI=1S/C7H8N2O2S/c1-5-2-3-8-7(9-5)12-4-6(10)11/h2-3H,4H2,1H3,(H,10,11)
Key Properties
Melting Point
191 °C @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.22 g/mol | CAS Common Chemistry |
| 184.22000000000003 g/mol | RDKit | |
| 184.030648496 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CSC1=NC=CC(=N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O2S/c1-5-2-3-8-7(9-5)12-4-6(10)11/h2-3H,4H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=CGMJQRAIQBSTCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-[(4-Methyl-2-pyrimidinyl)thio]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 |
| LogP | 0.9617199999999999 | RDKit |
| Molar Refractivity | 45.12880000000001 | RDKit |
