![p-Toluenesulfonamide, alpha-[6-(methylthio)-9H-purin-9-yl]-](/cid/31-724-3/p-Toluenesulfonamide-alpha-6-methylthio-9H-purin-9-yl.png "p-Toluenesulfonamide, alpha-[6-(methylthio)-9H-purin-9-yl]-")
- InChI
- InChI=1S/C13H13N5O2S2/c1-21-13-11-12(15-7-16-13)18(8-17-11)6-9-2-4-10(5-3-9)22(14,19)20/h2-5,7-8H,6H2,1H3,(H2,14,19,20)
- InChI Key
- AXRCREXQEFXELO-UHFFFAOYSA-N
- Formula
- C13H13N5O2S2
- SMILES
-
CSc1ncnc2c1ncn2Cc1ccc(S(N)(=O)
=O)cc1 - Molecular Weight1
- 335.40
- CAS
- 21268-01-9
- Other Names
-
- «alpha»-[[6-Methylthio]-9H-purine-9-yl]-p-toluenesulfonamide
- 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 | 0.8255 | Relay (1.0) Calculated Property | |
| ΔfG° | 288.30 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 75.80 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 139.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.25 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.65 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.244 | Crippen Calculated Property | |
| McVol | 225.690 | ml/mol | McGowan Calculated Property |
| Pc | 2934.93 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 722.54 | K | Relay (1.0) Calculated Property |
| Tc | 1104.51 | K | Relay (1.0) Calculated Property |
| Tfus | 485.36 | K | Relay (1.0) Calculated Property |
| Vc | 0.814 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to p-Toluenesulfonamide, alpha-[6-(methylthio)-9H-purin-9-yl]-.
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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