CAFFEINE, 8-((2-AMINOETHYL)THIO)-, HYDROCHLORIDE

8-(2-aminoethylsulfanyl)-1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride

CAS: 6493-25-0

Molecular Formula	`C10H16ClN5O2S`
Molecular Weight	305.79 g/mol
Topological Polar Surface Area	109.0 A2
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	6
Rotatable Bonds	3
Exact Mass	305.07132
Heavy Atoms	19
Complexity	473.0

Chemical Identifiers

CAS Number	6493-25-0
SMILES	`C[NH+]1C2=C(N=C1SCCN)N(C(=O)N(C2=O)C)C.[Cl-]`
InChIKey	`XDSQTJVLFVIROK-UHFFFAOYSA-N`

📖 Product Overview

CAFFEINE, 8-((2-AMINOETHYL)THIO)-, HYDROCHLORIDE (CAS: 6493-25-0) is a chemical compound with molecular formula C10H16ClN5O2S and molecular weight 305.79 g/mol. Its IUPAC systematic name is 8-(2-aminoethylsulfanyl)-1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride. Topological Polar Surface Area 109.0 A2 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 6 Rotatable Bonds 3 Exact Mass 305.07132 Heavy Atoms 19 Complexity 473.0 InChI Key: XDSQTJVLFVIROK-UHFFFAOYSA-N. SMILES: C[NH+]1C2=C(N=C1SCCN)N(C(=O)N(C2=O)C)C.[Cl-].

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