2-ethylsulfanyl-1-phenyl-7H-purin-6-one

C13H12N4OS — CID 4979591

IUPAC2-ethylsulfanyl-1-phenyl-7H-purin-6-one
SMILESCCSc1nc2nc[nH]c2c(=O)n1-c1ccccc1
InChIInChI=1S/C13H12N4OS/c1-2-19-13-16-11-10(14-8-15-11)12(18)17(13)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15)
InChIKeyXPYATHQURPJKDN-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.22
Rot. Bonds3

About 2-ethylsulfanyl-1-phenyl-7H-purin-6-one

2-ethylsulfanyl-1-phenyl-7H-purin-6-one (PubChem CID 4979591) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-phenyl-7H-purin-6-one.

Molecular Properties

Compound Name2-ethylsulfanyl-1-phenyl-7H-purin-6-one
PubChem CID4979591
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name2-ethylsulfanyl-1-phenyl-7H-purin-6-one
SMILESCCSc1nc2nc[nH]c2c(=O)n1-c1ccccc1
InChIInChI=1S/C13H12N4OS/c1-2-19-13-16-11-10(14-8-15-11)12(18)17(13)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15)
InChIKeyXPYATHQURPJKDN-UHFFFAOYSA-N
XLogP2.22
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-phenyl-7H-purin-6-one?
The IUPAC name of 2-ethylsulfanyl-1-phenyl-7H-purin-6-one (CID 4979591) is 2-ethylsulfanyl-1-phenyl-7H-purin-6-one.
What is the SMILES notation for 2-ethylsulfanyl-1-phenyl-7H-purin-6-one?
The canonical SMILES for 2-ethylsulfanyl-1-phenyl-7H-purin-6-one is CCSc1nc2nc[nH]c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-ethylsulfanyl-1-phenyl-7H-purin-6-one?
The InChIKey is XPYATHQURPJKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-2-19-13-16-11-10(14-8-15-11)12(18)17(13)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15).
What are the key properties of 2-ethylsulfanyl-1-phenyl-7H-purin-6-one?
2-ethylsulfanyl-1-phenyl-7H-purin-6-one has a molecular weight of 272.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-phenyl-7H-purin-6-one is sourced from PubChem (CID 4979591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).