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Molecule
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
Identifiers
CAS Registry Number
46118-95-0
SMILES
Cc1ccnc(SCC(=O)O)n1
InChI Key
CGMJQRAIQBSTCC-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O2S/c1-5-2-3-8-7(9-5)12-4-6(10)11/h2-3H,4H2,1H3,(H,10,11)
Names and Synonyms
- 2-[(4-Methyl-2-Pyrimidinyl)Thio]Acetic Acid Systematic Name
- Acetic acid, 2-[(4-methyl-2-pyrimidinyl)thio]- Synonym
- Acetic acid, [(4-methyl-2-pyrimidinyl)thio]- Synonym
- 2-[(4-Methyl-2-pyrimidinyl)thio]acetic acid Synonym
- 2-(Carboxymethylthio)-4-methylpyrimidine Synonym
- [(4-Methyl-2-pyrimidinyl)sulfanyl]acetic acid Synonym
- NSC 164942 Synonym
- 2-[(4-Methylpyrimidin-2-yl)thio]acetic acid Synonym
- [(4-Methyl-2-pyrimidinyl)thio]acetic acid Synonym
- 2-(4-Methylpyrimidin-2-yl)sulfanylacetic acid Synonym
- 2-[(4-Methylpyrimidin-2-yl)sulfanyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.22 g/mol | CAS Common Chemistry |
| 184.22000000000003 g/mol | RDKit | |
| 184.213 g/mol | chempirical lib | |
| 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 |
| 0.9617 | RDKit | |
| Molar Refractivity | 45.12880000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 184.030648496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 184.22 g/mol. Edit any field — others recompute live.
