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Molecule
2-Thiothymine
CAS: 636-26-0 · C5H6N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 636-26-0
- Molecular Formula
- C5H6N2OS
- Molecular Mass
- 142.18 g/mol
Identifiers
CAS Registry Number
636-26-0
SMILES
Cc1cnc(S)nc1O
InChI Key
ZLAQATDNGLKIEV-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
Names and Synonyms
- 2-Thiothymine Systematic Name
- 4(1H)-Pyrimidinone, 2,3-dihydro-5-methyl-2-thioxo- Synonym
- Thymine, 2-thio- Synonym
- 2,3-Dihydro-5-methyl-2-thioxo-4(1H)-pyrimidinone Synonym
- 2-Thiothymine Synonym
- 5-Methyl-2-thiouracil Synonym
- Thiothymine Synonym
- 4-Hydroxy-5-methylpyrimidine-2-thione Synonym
- 4-Hydroxy-5-methyl-2-mercaptopyrimidine Synonym
- NSC 314272 Synonym
- NSC 9377 Synonym
- 5-Methyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.18 g/mol | CAS Common Chemistry |
| 142.18300000000002 g/mol | RDKit | |
| 142.183 g/mol | RDKit | |
| 142.176 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=S)NC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ZLAQATDNGLKIEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 330 °C | CAS Common Chemistry |
| Name | 2-Thiothymine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| 46.01 Ų | RDKit | |
| LogP | 0.7793199999999998 | RDKit |
| 0.7793 | RDKit | |
| Molar Refractivity | 35.6858 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 142.020083812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
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 |
|---|
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 = 142.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2OS.
