- 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)
- InChI Key
- RJOXFJDOUQJOMQ-UHFFFAOYSA-N
- Formula
- C5H4N4OS
- SMILES
- O=c1[nH]c(=S)c2nc[nH]c2[nH]1
- Molecular Weight1
- 168.18
- CAS
- 2002-59-7
- Other Names
-
- 2H-Purin-2-one, 1,3,6,7-tetrahydro-6-thioxo-
- 2-Hydroxy-6-mercaptopurine
- 2-Hydroxy-6-thiopurine
- 3,6-Dihydro-6-thioxo-9H-purine-2(1H)-one
- 6-Mercaptoxanthine
- Xanthine, 6-thio-
- Imidazolo[4, 5-d]pyrimidin-6(5H)-one, 4, 7-dihydro-4-thione-
- 6-Thioxo-1,3,6,7-tetrahydro-purin-2-one
- Purin-2-ol, 6-mercapto (keto form)
- NSC 12160
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5556 | Relay (1.0) Calculated Property | |
| ΔfG° | 143.51 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 42.01 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 135.19 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.12 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.14 | Relay (1.0) Calculated Property | |
| logPoct/wat | -1.137 | Crippen Calculated Property | |
| McVol | 104.530 | ml/mol | McGowan Calculated Property |
| Pc | 6623.58 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 644.86 | K | Relay (1.0) Calculated Property |
| Tc | 1004.72 | K | Relay (1.0) Calculated Property |
| Tfus | 657.48 | K | Relay (1.0) Calculated Property |
| Vc | 0.362 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
![Urea, 1-methyl, 3-[9h-purin-6-ylaminoethyl]-.](data:image/png;base64,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)
Find more compounds similar to 6-Thioxanthine.
Sources
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- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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