Theophylline, 6-thio-8-undecylthio-

Base Information

• Chemical Name: Theophylline, 6-thio-8-undecylthio-
• CAS No.: 6493-36-3
• Molecular Formula: C18H30 N4 O S2
• Molecular Weight: 382.587
• NSC Number: 95927
• UNII: Y307I977AN
• DSSTox Substance ID: DTXSID80215236
• Nikkaji Number: J54.381K
• Wikidata: Q83091213

Synonyms:Theophylline, 6-thio-8-undecylthio-;6-Thio-8-undecylthiotheophylline;Theophylline, 6-thio-(8-undecylthio)-;6493-36-3;NSC 95927;BRN 1158302;Uric acid, 1,3-dimethyl-6-thio-8-undecylthio-;Y307I977AN;6-Thio-8-(undecylthio)theophylline;NSC-95927;Theophylline, 6-thio-8-(undecylthio)-;NSC95927;UNII-Y307I977AN;DTXSID80215236;6-Thio-(8-undecylthio)theophylline;6-Thio-8-(undecylthio)-theophylline;C18-H30-N4-O-S2;LS-149678;Uric acid,3-dimethyl-6-thio-(8-undecylthio)-;2H-PURIN-2-ONE, 1,3,6,9-TETRAHYDRO-1,3-DIMETHYL-6-THIOXO-8-(UNDECYLTHIO)-

Chemical Property of Theophylline, 6-thio-8-undecylthio-

Chemical Property:

• Vapor Pressure: 5.65E-12mmHg at 25°C
• Boiling Point: 545.9°C at 760 mmHg
• Flash Point: 284°C
• Density: 1.2g/cm³
• XLogP3: 6.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 382.18610394
• Heavy Atom Count: 25
• Complexity: 449

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCSC1=NC2=C(N1)C(=S)N(C(=O)N2C)C

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