2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile

C13H8FN5S — CID 103886710

IUPAC2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1cccc(CSc2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C13H8FN5S/c14-10-8(4-15)2-1-3-9(10)5-20-13-11-12(17-6-16-11)18-7-19-13/h1-3,6-7H,5H2,(H,16,17,18,19)
InChIKeyZGETVMJYAVAHTG-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.66
Rot. Bonds3

About 2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile

2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile (PubChem CID 103886710) has the molecular formula C13H8FN5S and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile
PubChem CID103886710
Molecular FormulaC13H8FN5S
Molecular Weight285.31 g/mol
Exact Mass285.05
IUPAC Name2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1cccc(CSc2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C13H8FN5S/c14-10-8(4-15)2-1-3-9(10)5-20-13-11-12(17-6-16-11)18-7-19-13/h1-3,6-7H,5H2,(H,16,17,18,19)
InChIKeyZGETVMJYAVAHTG-UHFFFAOYSA-N
XLogP2.66
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile (CID 103886710) is 2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile is N#Cc1cccc(CSc2ncnc3nc[nH]c23)c1F.
What is the InChIKey of 2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile?
The InChIKey is ZGETVMJYAVAHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN5S/c14-10-8(4-15)2-1-3-9(10)5-20-13-11-12(17-6-16-11)18-7-19-13/h1-3,6-7H,5H2,(H,16,17,18,19).
What are the key properties of 2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile?
2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile has a molecular weight of 285.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 103886710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).