Theophylline, 8-butylthio-6-thio-

Base Information

• Chemical Name: Theophylline, 8-butylthio-6-thio-
• CAS No.: 6493-29-4
• Molecular Formula: C11H16 N4 O S2
• Molecular Weight: 284.4009
• Hs Code.: 2933990090
• NSC Number: 95883
• UNII: 4189VF1VH9
• DSSTox Substance ID: DTXSID20215235
• Nikkaji Number: J15.114I
• Wikidata: Q83091211
• ChEMBL ID: CHEMBL1732060
• Mol file: 6493-29-4.mol

Synonyms:Theophylline, 8-butylthio-6-thio-;6-Thio-8-N-butylthiotheophylline;6493-29-4;MLS002703310;NSC 95883;Theophylline, 8-(butylthio)-6-thio-;BRN 1219960;Uric acid, 8-butylthio-1,3-dimethyl-6-thio-;4189VF1VH9;NSC-95883;8-BUTYLTHIO-6-THIOTHEOPHYLLINE;SMR001570033;8-(Butylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one;8-butylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one;NSC95883;NCIOpen2_006221;UNII-4189VF1VH9;CHEMBL1732060;BDBM83845;cid_3034531;DTXSID20215235;LS-149437;8-(butylthio)-1,3-dimethyl-6-thioxo-7H-purin-2-one;8-(butylthio)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one;8-Butylthio-1,3-dimethyl-6-thioxo-1,6-dihydro-7H-purin-2(3H)-one;2H-PURIN-2-ONE, 8-(BUTYLTHIO)-1,3,6,7-TETRAHYDRO-1,3-DIMETHYL-6-THIOXO-;2H-PURIN-2-ONE, 8-(BUTYLTHIO)-1,3,6,9-TETRAHYDRO-1,3-DIMETHYL-6-THIOXO-

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

Chemical Property:

• Vapor Pressure: 2.06E-09mmHg at 25°C
• Boiling Point: 481°Cat760mmHg
• Flash Point: 244.7°C
• PSA: 113.00000
• Density: 1.39g/cm³
• LogP: 2.22180
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 284.07655349
• Heavy Atom Count: 18
• Complexity: 352

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCSC1=NC2=C(N1)C(=S)N(C(=O)N2C)C

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