Theophylline, 8-(propylthio)dithio-

Base Information

• Chemical Name: Theophylline, 8-(propylthio)dithio-
• CAS No.: 6616-05-3
• Molecular Formula: C10H14N4S3
• Molecular Weight: 286.44
• Hs Code.: 2933990090
• NSC Number: 95870
• UNII: 45NP6DZN4U
• DSSTox Substance ID: DTXSID50216351
• Nikkaji Number: J48.727I
• Wikidata: Q83092572
• Mol file: 6616-05-3.mol

Synonyms:Theophylline, 8-(propylthio)dithio-;2,6-Dithio-8-propylthiotheophylline;6616-05-3;45NP6DZN4U;Theophylline, 2,6-dithio-8-propylthio-;2,6-Dithio-8-(N-propylthio)theophylline;NSC 95870;NSC-95870;2,6-Dithio-8-n-propylthiotheophylline;BRN 1131323;Theophylline, 2,6-dithio-(8-propylthio)-;Uric acid, 1,3-dimethyl-2,6-dithio-8-propylthio-;NSC95870;UNII-45NP6DZN4U;NCIOpen2_006258;DTXSID50216351;Theophylline,6-dithio-(8-propylthio)-;LS-149534;Uric acid,3-dimethyl-2,6-dithio-(8-propylthio)-;1H-PURINE-2,6-DITHIONE, 3,9-DIHYDRO-1,3-DIMETHYL-8-(PROPYLTHIO)-;3,9-DIHYDRO-1,3-DIMETHYL-8-(PROPYLTHIO)-1H-PURINE-2,6-DITHIONE

Chemical Property of Theophylline, 8-(propylthio)dithio-

Chemical Property:

• Vapor Pressure: 2.91E-09mmHg at 25°C
• Boiling Point: 477°Cat760mmHg
• Flash Point: 242.3°C
• PSA: 128.02000
• Density: 1.46g/cm³
• LogP: 3.20100
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 286.03805998
• Heavy Atom Count: 17
• Complexity: 336

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCSC1=NC2=C(N1)C(=S)N(C(=S)N2C)C