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Molecule
2-Thioxanthine
CAS: 2487-40-3 · C5H4N4OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2487-40-3
- Molecular Formula
- C5H4N4OS
- Molecular Mass
- 168.18 g/mol
Identifiers
CAS Registry Number
2487-40-3
SMILES
Oc1nc(S)nc2[nH]cnc12
InChI Key
XNHFAGRBSMMFKL-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4OS/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
Names and Synonyms
- 2-Thioxanthine Synonym
- 6H-Purin-6-one, 1,2,3,9-tetrahydro-2-thioxo- Synonym
- Xanthine, 2-thio- Synonym
- 6H-Purin-6-one, 1,2,3,7-tetrahydro-2-thioxo- Synonym
- 1,2,3,9-Tetrahydro-2-thioxo-6H-purin-6-one Synonym
- 6-Hydroxy-2-mercaptopurine Synonym
- 2-Mercapto-6-hydroxypurine Synonym
- 6-Hydroxypurine-2-thiol Synonym
- 2-Thioxanthine Synonym
- 2-Thio-6-hydroxypurine Synonym
- 2-Mercaptohypoxanthine Synonym
- 2,3-Dihydro-2-thioxo-9H-purin-6(1H)-one Synonym
- NSC 36822 Synonym
- NSC 680828 Synonym
- 2-Sulfanylidene-2,3,6,7-tetrahydro-1H-purin-6-one Synonym
- 2-Thioxo-2,3-dihydro-1H-purin-6(7H)-one Synonym
- 2-Sulfanyl-7H-purin-6-ol Synonym
- 2-Thioxo-1,2,3,7-tetrahydro-6H-purin-6-one Synonym
- 2-Mercapto-1,9-dihydro-purin-6-one Synonym
- 2-Sulfanyl-1H-purin-6-ol Synonym
- 2-Sulfanyl-6,7-dihydro-1H-purin-6-one Synonym
- 2-Sulfanylidene-3,7-dihydropurin-6-one Synonym
- 2-Sulfanyl-6,9-dihydro-1H-purin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.18 g/mol | CAS Common Chemistry |
| 168.181 g/mol | RDKit | |
| 169.182 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=S)NC=2N=CNC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N4OS/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XNHFAGRBSMMFKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >360 °C | CAS Common Chemistry |
| Name | 2-Thioxanthine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.69 Ų | RDKit |
| LogP | 0.3471999999999997 | RDKit |
| 0.3472 | RDKit | |
| Molar Refractivity | 40.60050000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.010581748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
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.
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MW = 168.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N4OS.
