- InChI
- InChI=1S/C19H16N4S2/c1-3-7-14(8-4-1)11-24-18-16-17(21-13-20-16)22-19(23-18)25-12-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,20,21,22,23)
- InChI Key
- UEWBQZTVHSBYIA-UHFFFAOYSA-N
- Formula
- C19H16N4S2
- SMILES
-
c1ccc(CSc2nc(SCc3ccccc3)c3[nH]
cnc3n2)cc1 - Molecular Weight1
- 364.49
- CAS
- 5441-77-0
- 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 | 0.6552 | Relay (1.0) Calculated Property | |
| ΔfG° | 584.23 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 478.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 153.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.18 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.72 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.456 | Crippen Calculated Property | |
| McVol | 264.750 | ml/mol | McGowan Calculated Property |
| Pc | 2842.53 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 737.00 | K | Relay (1.0) Calculated Property |
| Tc | 1129.95 | K | Relay (1.0) Calculated Property |
| Tfus | 444.81 | K | Relay (1.0) Calculated Property |
| Vc | 0.958 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Purine, 2,6-bis(benzylthio)-.
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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