CAFFEINE, 8-(ISOPENTYLTHIO)-

1,3,7-trimethyl-8-(3-methylbutylsulfanyl)purine-2,6-dione

CAS: 73747-35-0

Molecular Formula	`C13H20N4O2S`
Molecular Weight	296.39 g/mol
LogP	2.1
Topological Polar Surface Area	83.7 A2
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	4
Rotatable Bonds	4
Exact Mass	296.1307
Heavy Atoms	20
Complexity	404.0

Chemical Identifiers

CAS Number	73747-35-0
SMILES	`CC(C)CCSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C`
InChIKey	`MGAOAMZOLCYPSY-UHFFFAOYSA-N`

📖 Product Overview

CAFFEINE, 8-(ISOPENTYLTHIO)- (CAS: 73747-35-0) is a chemical compound with molecular formula C13H20N4O2S and molecular weight 296.39 g/mol. Its IUPAC systematic name is 1,3,7-trimethyl-8-(3-methylbutylsulfanyl)purine-2,6-dione. LogP 2.1 Topological Polar Surface Area 83.7 A2 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 4 Rotatable Bonds 4 Exact Mass 296.1307 Heavy Atoms 20 Complexity 404.0 InChI Key: MGAOAMZOLCYPSY-UHFFFAOYSA-N. SMILES: CC(C)CCSC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C.

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