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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 Weight:
142.18300000000002 g/mol
Names and Synonyms:
2-Thiothymine
5-Methyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one
NSC 9377
NSC 314272
4-Hydroxy-5-methyl-2-mercaptopyrimidine
4-Hydroxy-5-methylpyrimidine-2-thione
Thiothymine
5-Methyl-2-thiouracil
2-Thiothymine
2,3-Dihydro-5-methyl-2-thioxo-4(1H)-pyrimidinone
Thymine, 2-thio-
4(1H)-Pyrimidinone, 2,3-dihydro-5-methyl-2-thioxo-
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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.18 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC(=S)NC=C1C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=ZLAQATDNGLKIEV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 330 °C None | Legacy Database |
| cas-name | 2-Thiothymine None | Legacy Database |
| LogP | 0.7793199999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.18300000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.020083812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.6858 | RDKit |
