Caffeine, 8-((2-aminoethyl)thio)-

HCID 22994

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 6493-24-9
Standard SMILES: Cn1c(=O)c2c(nc(SCCN)n2C)n(C)c1=O
InChIKey: FUOYEJAXPJNZTJ-UHFFFAOYSA-N
Molecular formula: C10H15N5O2S
Average molar mass: 269.33 g/mol
Monoisotopic mass: 269.09464591

Names & identifiers

Preferred name: Caffeine, 8-((2-aminoethyl)thio)-
IUPAC: 8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione

Names & synonyms

6493-24-9CAFFEINE, 8-((2-AMINOETHYL)THIO)-8-((2-Aminoethyl)thio)caffeineBRN 0385020DTXSID002152334-26-00-02736 (Beilstein Handbook Reference)RefChem:331562DTXCID00137724SCHEMBL3552988AG-205/078960448-[(2-Aminoethyl)sulfanyl]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione

Database identifiers

CAS: 6493-24-9
PubChem CID: 22994
DTXSID: DTXSID00215233

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 110 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 366

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…