8-(Butylthio)theobromine

Base Information

• Chemical Name: 8-(Butylthio)theobromine
• CAS No.: 74039-56-8
• Molecular Formula: C11H16N4O2S
• Molecular Weight: 268.3353
• NSC Number: 81492
• UNII: KF1TKJ8VHG
• DSSTox Substance ID: DTXSID20224928
• Nikkaji Number: J130.154C
• Wikidata: Q83103743
• Mol file: 74039-56-8.mol

Synonyms:8-(Butylthio)theobromine;Theobromine, 8-(butylthio)-;74039-56-8;KF1TKJ8VHG;1H-Purine-2,6-dione, 8-(butylthio)-3,7-dihydro-3,7-dimethyl-;NSC-81492;8-butylsulfanyl-3,7-dimethylpurine-2,6-dione;NSC 81492;NSC81492;UNII-KF1TKJ8VHG;DTXSID20224928;WLN: T56 BN DN FNVMVJ B1 CS4 F1;1H-Purine-2, 8-(butylthio)-3,7-dihydro-3,7-dimethyl-

Chemical Property of 8-(Butylthio)theobromine

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 97.98000
• Density: 1.41g/cm³
• LogP: 0.85250
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 268.09939694
• Heavy Atom Count: 18
• Complexity: 352

Purity/Quality:

97% ^*data from raw suppliers

8-(BUTYLTHIO)THEOBROMINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCSC1=NC2=C(N1C)C(=O)NC(=O)N2C

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