Chemical Properties of 6-(Octylthio)purine (CAS 6974-89-6)

InChI

InChI=1S/C13H20N4S/c1-2-3-4-5-6-7-8-18-13-11-12(15-9-14-11)16-10-17-13/h9-10H,2-8H2,1H3,(H,14,15,16,17)

InChI Key

YUEJEKKOQIRLNK-UHFFFAOYSA-N

Formula

C13H20N4S

SMILES

CCCCCCCCSc1ncnc2[nH]cnc12

Molecular Weight¹

264.39

CAS

6974-89-6

Other Names

• 6-n-Octylmercaptopurine
• Purine, 6-(octylthio)-
• 1H-Purine, 6-(octylthio)-
• 7H-Purine, 6-(octylthio)-

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Similar Compounds

Find more compounds similar to 6-(Octylthio)purine.

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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