2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile

C16H15NO2S — CID 164885911

IUPAC2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile
SMILESCc1ccc(CC#N)c(-c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C16H15NO2S/c1-12-6-7-13(8-9-17)16(10-12)14-4-3-5-15(11-14)20(2,18)19/h3-7,10-11H,8H2,1-2H3
InChIKeyBTGFINAXGAEATA-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.13
Rot. Bonds3

About 2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile

2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile (PubChem CID 164885911) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile
PubChem CID164885911
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile
SMILESCc1ccc(CC#N)c(-c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C16H15NO2S/c1-12-6-7-13(8-9-17)16(10-12)14-4-3-5-15(11-14)20(2,18)19/h3-7,10-11H,8H2,1-2H3
InChIKeyBTGFINAXGAEATA-UHFFFAOYSA-N
XLogP3.13
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile (CID 164885911) is 2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile is Cc1ccc(CC#N)c(-c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of 2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile?
The InChIKey is BTGFINAXGAEATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-12-6-7-13(8-9-17)16(10-12)14-4-3-5-15(11-14)20(2,18)19/h3-7,10-11H,8H2,1-2H3.
What are the key properties of 2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile?
2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile has a molecular weight of 285.37 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile is sourced from PubChem (CID 164885911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).