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4,6-Dihydroxy-2-(Methylthio)Pyrimidine
CAS: 1979-98-2 | C5H6N2O2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1979-98-2
Molecular Formula:
C5H6N2O2S
Molecular Mass:
158.18 g/mol
Names and Synonyms:
4,6-Dihydroxy-2-(Methylthio)Pyrimidine
4(3H)-Pyrimidinone, 6-hydroxy-2-(methylthio)-
4(1H)-Pyrimidinone, 6-hydroxy-2-(methylthio)-
4,6-Pyrimidinediol, 2-(methylthio)-
6-Hydroxy-2-(methylthio)-4(3H)-pyrimidinone
2-(Methylthio)-4,6-dihydroxypyrimidine
4,6-Dihydroxy-2-(methylmercapto)pyrimidine
4,6-Dihydroxy-2-(methylthio)pyrimidine
2-Methylsulfanylpyrimidine-4,6-diol
NSC 44557
6-Hydroxy-2-(methylthio)-4-pyrimidinone
6-Hydroxy-2-(methylthio)-4(1H)-pyrimidinone
2-Methylthiopyrimidine-4,6-diol
2-Methylmercapto-4,6-dihydroxypyrimidine
Identifiers:
SMILES:
CSc1nc(O)cc(O)n1
InChI:
InChI=1S/C5H6N2O2S/c1-10-5-6-3(8)2-4(9)7-5/h2H,1H3,(H2,6,7,8,9)
Key Properties
Melting Point
<300 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.18 g/mol | CAS Common Chemistry |
| 158.182 g/mol | RDKit | |
| 158.014998432 g/mol | RDKit | |
| 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 |
| LogP | 0.6096999999999997 | RDKit |
| Molar Refractivity | 37.14260000000001 | RDKit |
