4-methyl-2-(3-methylsulfonylphenyl)benzonitrile

C15H13NO2S — CID 172915425

IUPAC4-methyl-2-(3-methylsulfonylphenyl)benzonitrile
SMILESCc1ccc(C#N)c(-c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C15H13NO2S/c1-11-6-7-13(10-16)15(8-11)12-4-3-5-14(9-12)19(2,17)18/h3-9H,1-2H3
InChIKeyCIGZKHDQQNITLX-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.94
Rot. Bonds2

About 4-methyl-2-(3-methylsulfonylphenyl)benzonitrile

4-methyl-2-(3-methylsulfonylphenyl)benzonitrile (PubChem CID 172915425) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-methyl-2-(3-methylsulfonylphenyl)benzonitrile.

Molecular Properties

Compound Name4-methyl-2-(3-methylsulfonylphenyl)benzonitrile
PubChem CID172915425
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name4-methyl-2-(3-methylsulfonylphenyl)benzonitrile
SMILESCc1ccc(C#N)c(-c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C15H13NO2S/c1-11-6-7-13(10-16)15(8-11)12-4-3-5-14(9-12)19(2,17)18/h3-9H,1-2H3
InChIKeyCIGZKHDQQNITLX-UHFFFAOYSA-N
XLogP2.94
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylsulfonylphenyl)benzonitrile?
The IUPAC name of 4-methyl-2-(3-methylsulfonylphenyl)benzonitrile (CID 172915425) is 4-methyl-2-(3-methylsulfonylphenyl)benzonitrile.
What is the SMILES notation for 4-methyl-2-(3-methylsulfonylphenyl)benzonitrile?
The canonical SMILES for 4-methyl-2-(3-methylsulfonylphenyl)benzonitrile is Cc1ccc(C#N)c(-c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of 4-methyl-2-(3-methylsulfonylphenyl)benzonitrile?
The InChIKey is CIGZKHDQQNITLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-11-6-7-13(10-16)15(8-11)12-4-3-5-14(9-12)19(2,17)18/h3-9H,1-2H3.
What are the key properties of 4-methyl-2-(3-methylsulfonylphenyl)benzonitrile?
4-methyl-2-(3-methylsulfonylphenyl)benzonitrile has a molecular weight of 271.34 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylsulfonylphenyl)benzonitrile is sourced from PubChem (CID 172915425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).