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

HCID 41792

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 114864-92-5
Standard SMILES: Cn1c(=O)c2c(nc(SCCO)n2C)n(C)c1=O
InChIKey: REVYYWXIURTZMT-UHFFFAOYSA-N
Molecular formula: C10H14N4O3S
Average molar mass: 270.31 g/mol
Monoisotopic mass: 270.07866149

Names & identifiers

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

Names & synonyms

114864-92-58-((2-Hydroxyethyl)thio)caffeineCAFFEINE, 8-((2-HYDROXYETHYL)THIO)-BRN 0385021DTXSID901508864-26-00-02735 (Beilstein Handbook Reference)RefChem:331563DTXCID5073377SCHEMBL255226878-[(2-hydroxyethyl)sulfanyl]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione

Database identifiers

CAS: 114864-92-5
PubChem CID: 41792
DTXSID: DTXSID90150886

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 104 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 367

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…