- InChI
- InChI=1S/C6H4N4OS/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)
- InChI Key
- VSPCYUNOZPCHLL-UHFFFAOYSA-N
- Formula
- C6H4N4OS
- SMILES
- Oc1nc(S)nc2nccnc12
- Molecular Weight1
- 180.19
- CAS
- 52023-48-0
- Other Names
-
- 4(1H)-Pteridinone, 2,3-dihydro-2-thioxo-
- 2-mercaptopteridin-4-ol
- 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 | 0.6233 | Relay (1.0) Calculated Property | |
| ΔfG° | 231.69 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 135.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 133.59 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.59 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.85 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.414 | Crippen Calculated Property | |
| McVol | 114.320 | ml/mol | McGowan Calculated Property |
| Pc | 6742.28 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 573.15 | K | Relay (1.0) Calculated Property |
| Tc | 959.46 | K | Relay (1.0) Calculated Property |
| Tfus | 619.16 | K | Relay (1.0) Calculated Property |
| Vc | 0.410 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 4-Hydroxy-2-mercapto pteridine.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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