8-Ethylthiocaffeine

HCID 64124

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 6287-57-6
Standard SMILES: CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: USJVLLPKULLJIL-UHFFFAOYSA-N
Molecular formula: C10H14N4O2S
Average molar mass: 254.31 g/mol
Monoisotopic mass: 254.08374688

Names & identifiers

Preferred name: 8-Ethylthiocaffeine
IUPAC: 8-ethylsulfanyl-1,3,7-trimethylpurine-2,6-dione

Names & synonyms

8-Ethylthiocaffeine6287-57-6Caffeine, 8-(ethylthio)-UNII-706T7605G4NSC 8811NSC-8811ETHYLTHIOCAFFEINE, 8-706T7605G4DTXSID102120361H-Purine-2,6-dione, 8-(ethylthio)-3,7-dihydro-1,3,7-trimethyl-RefChem:107092DTXCID10134527

Show more names

Caffeine, 8-(ethylthio)-(8CI)1H-Purine-2,6-dione, 8-(ethylthio)-3,7-dihydro-1,3,7-trimethyl-(9CI)8-(ethylsulfanyl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dioneNSC8811Oprea1_368736CHEMBL4564227SCHEMBL21602500STL505354

Database identifiers

CAS: 6287-57-6
PubChem CID: 64124
DTXSID: DTXSID10212036
ChEMBL: CHEMBL4564227
UNII: 706T7605G4

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 83.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 351

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…