Basic information
- CAS
7702-67-2- Standard SMILES
Cc1ccc(SCCn2cnc3nc[nH]c3c2=O)cc1- InChIKey
VAYFKKRRGNTGQQ-UHFFFAOYSA-N- Molecular formula
- C14H14N4OS
- Average molar mass
- 286.35 g/mol
- Monoisotopic mass
- 286.08883226
Names & identifiers
- Preferred name
- 1-[2-(4-methylphenyl)sulfanylethyl]-7H-purin-6-one
- IUPAC
- 1-[2-(4-methylphenyl)sulfanylethyl]-7H-purin-6-one
Names & synonyms
7702-67-21-[2-(4-methylphenyl)sulfanylethyl]-7H-purin-6-oneNSC403653DTXSID40323361NSC-403653Purine-6(1h)-one, 1-[2-(p-tolythio)ethyl]-1-{2-[(4-Methylphenyl)sulfanyl]ethyl}-1,7-dihydro-6H-purin-6-one
Database identifiers
- CAS
7702-67-2- PubChem CID
- 345856
- DTXSID
DTXSID40323361
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 86.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 381
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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