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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
Names and Synonyms:
2-Thiothymine
4(1H)-Pyrimidinone, 2,3-dihydro-5-methyl-2-thioxo-
Thymine, 2-thio-
2,3-Dihydro-5-methyl-2-thioxo-4(1H)-pyrimidinone
2-Thiothymine
5-Methyl-2-thiouracil
Thiothymine
4-Hydroxy-5-methylpyrimidine-2-thione
4-Hydroxy-5-methyl-2-mercaptopyrimidine
NSC 314272
NSC 9377
5-Methyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one
Identifiers:
SMILES:
Cc1cnc(S)nc1O
InChI:
InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
Key Properties
Melting Point
330 °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 | 142.18 g/mol | CAS Common Chemistry |
| 142.18300000000002 g/mol | RDKit | |
| 142.020083812 g/mol | RDKit | |
| 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 |
| LogP | 0.7793199999999998 | RDKit |
| Molar Refractivity | 35.6858 | RDKit |
