Basic information
- CAS
654-18-2- Standard SMILES
FC(F)(F)CSc1ncnc2nc[nH]c12- InChIKey
KFNWKYCGNGQQEN-UHFFFAOYSA-N- Molecular formula
- C7H5F3N4S
- Average molar mass
- 234.2 g/mol
- Monoisotopic mass
- 234.01870184
Names & identifiers
- Preferred name
- 6-(2,2,2-trifluoroethylsulfanyl)-7H-purine
- IUPAC
- 6-(2,2,2-trifluoroethylsulfanyl)-7H-purine
Names & synonyms
654-18-26-(2,2,2-trifluoroethylsulfanyl)-7H-purinePurine, 6-(2,2,2-trifluoroethylthio)-DTXSID90334866NSC29404NSC-294046-[(2,2,2-Trifluoroethyl)sulfanyl]-7H-purine
Database identifiers
- CAS
654-18-2- PubChem CID
- 522169
- DTXSID
DTXSID90334866
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 225
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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