2-benzylsulfinyl-4-phenoxybenzonitrile

C20H15NO2S — CID 561261

IUPAC2-benzylsulfinyl-4-phenoxybenzonitrile
SMILESN#Cc1ccc(Oc2ccccc2)cc1S(=O)Cc1ccccc1
InChIInChI=1S/C20H15NO2S/c21-14-17-11-12-19(23-18-9-5-2-6-10-18)13-20(17)24(22)15-16-7-3-1-4-8-16/h1-13H,15H2
InChIKeyHOIKZFQKXPJCNI-UHFFFAOYSA-N
MW333.41 g/mol
LogP4.66
Rot. Bonds5

About 2-benzylsulfinyl-4-phenoxybenzonitrile

2-benzylsulfinyl-4-phenoxybenzonitrile (PubChem CID 561261) has the molecular formula C20H15NO2S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-benzylsulfinyl-4-phenoxybenzonitrile.

Molecular Properties

Compound Name2-benzylsulfinyl-4-phenoxybenzonitrile
PubChem CID561261
Molecular FormulaC20H15NO2S
Molecular Weight333.41 g/mol
Exact Mass333.08
IUPAC Name2-benzylsulfinyl-4-phenoxybenzonitrile
SMILESN#Cc1ccc(Oc2ccccc2)cc1S(=O)Cc1ccccc1
InChIInChI=1S/C20H15NO2S/c21-14-17-11-12-19(23-18-9-5-2-6-10-18)13-20(17)24(22)15-16-7-3-1-4-8-16/h1-13H,15H2
InChIKeyHOIKZFQKXPJCNI-UHFFFAOYSA-N
XLogP4.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfinyl-4-phenoxybenzonitrile?
The IUPAC name of 2-benzylsulfinyl-4-phenoxybenzonitrile (CID 561261) is 2-benzylsulfinyl-4-phenoxybenzonitrile.
What is the SMILES notation for 2-benzylsulfinyl-4-phenoxybenzonitrile?
The canonical SMILES for 2-benzylsulfinyl-4-phenoxybenzonitrile is N#Cc1ccc(Oc2ccccc2)cc1S(=O)Cc1ccccc1.
What is the InChIKey of 2-benzylsulfinyl-4-phenoxybenzonitrile?
The InChIKey is HOIKZFQKXPJCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2S/c21-14-17-11-12-19(23-18-9-5-2-6-10-18)13-20(17)24(22)15-16-7-3-1-4-8-16/h1-13H,15H2.
What are the key properties of 2-benzylsulfinyl-4-phenoxybenzonitrile?
2-benzylsulfinyl-4-phenoxybenzonitrile has a molecular weight of 333.41 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfinyl-4-phenoxybenzonitrile is sourced from PubChem (CID 561261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).