8-(Decylthio)Theophyline
[CAS# 25837-29-0]

Identification

• Name: 8-(Decylthio)Theophyline
• Synonyms: 8-(Decylthio)-1,3-Dimethyl-7H-Purine-2,6-Dione; 8-(Decylthio)-1,3-Dimethyl-7H-Purine-2,6-Quinone; Nsc 81479
• Molecular Formula: C₁₇H₂₈N₄O₂S
• Molecular Weight: 352.49
• CAS Registry Number: 25837-29-0
• SMILES: C(SC2=NC1=C(C(N(C(N1C)=O)C)=O)[NH]2)CCCCCCCCC
• InChI: 1S/C17H28N4O2S/c1-4-5-6-7-8-9-10-11-12-24-16-18-13-14(19-16)20(2)17(23)21(3)15(13)22/h4-12H2,1-3H3,(H,18,19)
• InChIKey: GYGNUNLWTDHSHZ-UHFFFAOYSA-N

Properties

• Density: 1.203g/cm³ (Cal.)
• Boiling point: 530.222°C at 760 mmHg (Cal.)
• Flash point: 274.469°C (Cal.)