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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 96607Generated: November 4, 2026

8-(Butylthio)theobromine

8-(Butylthio)theobromine · 8-(Butylthio)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione

https://huagongshe.com/en/chemical/96607

8-(Butylthio)theobromine molecular structure

Identifiers & Physical Properties

CAS No.74039-56-8
Molecular formulaC11H16N4O2S
Average molar mass268.34 g/mol
Monoisotopic mass268.09939694 g/mol
SMILESCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIKeyBBNSRDNKKYPSNA-UHFFFAOYSA-N
PubChem CID96607
DTXSIDDTXSID20224928

Chemical & Physical Properties

XLogP1.5
Topological polar surface area92.5
Hydrogen bond donors1
Hydrogen bond acceptors4
Rotatable bonds4
Heavy atoms18
Formal charge0
Complexity352
FDA UNIIKF1TKJ8VHG