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Molecule
4,6-Dihydroxy-2-(Methylthio)Pyrimidine
CAS: 1979-98-2 · C5H6N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1979-98-2
- Molecular Formula
- C5H6N2O2S
- Molecular Mass
- 158.18 g/mol
Identifiers
CAS Registry Number
1979-98-2
SMILES
CSc1nc(O)cc(O)n1
InChI Key
AEXCUJUYEZIWJV-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O2S/c1-10-5-6-3(8)2-4(9)7-5/h2H,1H3,(H2,6,7,8,9)
Names and Synonyms
- 4,6-Dihydroxy-2-(Methylthio)Pyrimidine Systematic Name
- 4(3H)-Pyrimidinone, 6-hydroxy-2-(methylthio)- Synonym
- 4(1H)-Pyrimidinone, 6-hydroxy-2-(methylthio)- Synonym
- 4,6-Pyrimidinediol, 2-(methylthio)- Synonym
- 6-Hydroxy-2-(methylthio)-4(3H)-pyrimidinone Synonym
- 2-(Methylthio)-4,6-dihydroxypyrimidine Synonym
- 4,6-Dihydroxy-2-(methylmercapto)pyrimidine Synonym
- 4,6-Dihydroxy-2-(methylthio)pyrimidine Synonym
- 2-Methylsulfanylpyrimidine-4,6-diol Synonym
- NSC 44557 Synonym
- 6-Hydroxy-2-(methylthio)-4-pyrimidinone Synonym
- 6-Hydroxy-2-(methylthio)-4(1H)-pyrimidinone Synonym
- 2-Methylthiopyrimidine-4,6-diol Synonym
- 2-Methylmercapto-4,6-dihydroxypyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.18 g/mol | CAS Common Chemistry |
| 158.182 g/mol | RDKit | |
| 160.068 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C(O)N=C(SC)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O2S/c1-10-5-6-3(8)2-4(9)7-5/h2H,1H3,(H2,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=AEXCUJUYEZIWJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <300 °C | CAS Common Chemistry |
| Name | 4,6-Dihydroxy-2-(methylthio)pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
| 66.24 Ų | RDKit | |
| 64.85 Ų | chempirical lib | |
| LogP | 0.6096999999999997 | RDKit |
| 0.6097 | RDKit | |
| Molar Refractivity | 37.14260000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 158.014998432 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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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.
External Resources
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MW = 158.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O2S.
