2-benzylsulfinyl-4-methoxybenzonitrile

C15H13NO2S — CID 563778

IUPAC2-benzylsulfinyl-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(S(=O)Cc2ccccc2)c1
InChIInChI=1S/C15H13NO2S/c1-18-14-8-7-13(10-16)15(9-14)19(17)11-12-5-3-2-4-6-12/h2-9H,11H2,1H3
InChIKeyAZRGBUZMRDSAHD-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.87
Rot. Bonds4

About 2-benzylsulfinyl-4-methoxybenzonitrile

2-benzylsulfinyl-4-methoxybenzonitrile (PubChem CID 563778) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-benzylsulfinyl-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-benzylsulfinyl-4-methoxybenzonitrile
PubChem CID563778
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name2-benzylsulfinyl-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(S(=O)Cc2ccccc2)c1
InChIInChI=1S/C15H13NO2S/c1-18-14-8-7-13(10-16)15(9-14)19(17)11-12-5-3-2-4-6-12/h2-9H,11H2,1H3
InChIKeyAZRGBUZMRDSAHD-UHFFFAOYSA-N
XLogP2.87
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfinyl-4-methoxybenzonitrile?
The IUPAC name of 2-benzylsulfinyl-4-methoxybenzonitrile (CID 563778) is 2-benzylsulfinyl-4-methoxybenzonitrile.
What is the SMILES notation for 2-benzylsulfinyl-4-methoxybenzonitrile?
The canonical SMILES for 2-benzylsulfinyl-4-methoxybenzonitrile is COc1ccc(C#N)c(S(=O)Cc2ccccc2)c1.
What is the InChIKey of 2-benzylsulfinyl-4-methoxybenzonitrile?
The InChIKey is AZRGBUZMRDSAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-18-14-8-7-13(10-16)15(9-14)19(17)11-12-5-3-2-4-6-12/h2-9H,11H2,1H3.
What are the key properties of 2-benzylsulfinyl-4-methoxybenzonitrile?
2-benzylsulfinyl-4-methoxybenzonitrile has a molecular weight of 271.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfinyl-4-methoxybenzonitrile is sourced from PubChem (CID 563778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).