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Molecule
6-Thioxanthine
CAS: 2002-59-7 · C5H4N4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2002-59-7
- Molecular Formula
- C5H4N4OS
- Molecular Mass
- 168.18 g/mol
Identifiers
CAS Registry Number
2002-59-7
SMILES
Oc1nc(S)c2nc[nH]c2n1
InChI Key
RJOXFJDOUQJOMQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)
Names and Synonyms
- 6-Thioxanthine Systematic Name
- 2H-Purin-2-one, 1,3,6,9-tetrahydro-6-thioxo- Synonym
- Xanthine, 6-thio- Synonym
- 2H-Purin-2-one, 1,3,6,7-tetrahydro-6-thioxo- Synonym
- 1,3,6,9-Tetrahydro-6-thioxo-2H-purin-2-one Synonym
- 6-Thioxanthine Synonym
- 2-Hydroxy-6-mercaptopurine Synonym
- 6-Mercaptoxanthine Synonym
- 2-Hydroxy-6-thiopurine Synonym
- 3,6-Dihydro-6-thioxo-9H-purine-2(1H)-one Synonym
- NSC 12160 Synonym
- 2-Hydroxy-6,7-dihydro-1H-purine-6-thione 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)C=2NC=NC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RJOXFJDOUQJOMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-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 | 0.3471999999999999 | 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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1
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200 ppm
180
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| 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.
External Resources
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MW = 168.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N4OS.
