6-benzylsulfanyl-9-propan-2-ylpurine

C15H16N4S — CID 71424669

IUPAC6-benzylsulfanyl-9-propan-2-ylpurine
SMILESCC(C)n1cnc2c(SCc3ccccc3)ncnc21
InChIInChI=1S/C15H16N4S/c1-11(2)19-10-18-13-14(19)16-9-17-15(13)20-8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3
InChIKeyGQCAMABUHYIVNF-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.70
Rot. Bonds4

About 6-benzylsulfanyl-9-propan-2-ylpurine

6-benzylsulfanyl-9-propan-2-ylpurine (PubChem CID 71424669) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 6-benzylsulfanyl-9-propan-2-ylpurine.

Molecular Properties

Compound Name6-benzylsulfanyl-9-propan-2-ylpurine
PubChem CID71424669
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name6-benzylsulfanyl-9-propan-2-ylpurine
SMILESCC(C)n1cnc2c(SCc3ccccc3)ncnc21
InChIInChI=1S/C15H16N4S/c1-11(2)19-10-18-13-14(19)16-9-17-15(13)20-8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3
InChIKeyGQCAMABUHYIVNF-UHFFFAOYSA-N
XLogP3.70
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-9-propan-2-ylpurine?
The IUPAC name of 6-benzylsulfanyl-9-propan-2-ylpurine (CID 71424669) is 6-benzylsulfanyl-9-propan-2-ylpurine.
What is the SMILES notation for 6-benzylsulfanyl-9-propan-2-ylpurine?
The canonical SMILES for 6-benzylsulfanyl-9-propan-2-ylpurine is CC(C)n1cnc2c(SCc3ccccc3)ncnc21.
What is the InChIKey of 6-benzylsulfanyl-9-propan-2-ylpurine?
The InChIKey is GQCAMABUHYIVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-11(2)19-10-18-13-14(19)16-9-17-15(13)20-8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3.
What are the key properties of 6-benzylsulfanyl-9-propan-2-ylpurine?
6-benzylsulfanyl-9-propan-2-ylpurine has a molecular weight of 284.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-9-propan-2-ylpurine is sourced from PubChem (CID 71424669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).