2-methoxy-3-methyl-5-(3-methylsulfonylphenyl)benzonitrile

C16H15NO3S — CID 171919378

IUPAC2-methoxy-3-methyl-5-(3-methylsulfonylphenyl)benzonitrile
SMILESCOc1c(C)cc(-c2cccc(S(C)(=O)=O)c2)cc1C#N
InChIInChI=1S/C16H15NO3S/c1-11-7-13(8-14(10-17)16(11)20-2)12-5-4-6-15(9-12)21(3,18)19/h4-9H,1-3H3
InChIKeyDJZNOEVDOXEMEJ-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.95
Rot. Bonds3

About 2-methoxy-3-methyl-5-(3-methylsulfonylphenyl)benzonitrile

2-methoxy-3-methyl-5-(3-methylsulfonylphenyl)benzonitrile (PubChem CID 171919378) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-methoxy-3-methyl-5-(3-methylsulfonylphenyl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-3-methyl-5-(3-methylsulfonylphenyl)benzonitrile
PubChem CID171919378
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-methoxy-3-methyl-5-(3-methylsulfonylphenyl)benzonitrile
SMILESCOc1c(C)cc(-c2cccc(S(C)(=O)=O)c2)cc1C#N
InChIInChI=1S/C16H15NO3S/c1-11-7-13(8-14(10-17)16(11)20-2)12-5-4-6-15(9-12)21(3,18)19/h4-9H,1-3H3
InChIKeyDJZNOEVDOXEMEJ-UHFFFAOYSA-N
XLogP2.95
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-methyl-5-(3-methylsulfonylphenyl)benzonitrile?
The IUPAC name of 2-methoxy-3-methyl-5-(3-methylsulfonylphenyl)benzonitrile (CID 171919378) is 2-methoxy-3-methyl-5-(3-methylsulfonylphenyl)benzonitrile.
What is the SMILES notation for 2-methoxy-3-methyl-5-(3-methylsulfonylphenyl)benzonitrile?
The canonical SMILES for 2-methoxy-3-methyl-5-(3-methylsulfonylphenyl)benzonitrile is COc1c(C)cc(-c2cccc(S(C)(=O)=O)c2)cc1C#N.
What is the InChIKey of 2-methoxy-3-methyl-5-(3-methylsulfonylphenyl)benzonitrile?
The InChIKey is DJZNOEVDOXEMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-11-7-13(8-14(10-17)16(11)20-2)12-5-4-6-15(9-12)21(3,18)19/h4-9H,1-3H3.
What are the key properties of 2-methoxy-3-methyl-5-(3-methylsulfonylphenyl)benzonitrile?
2-methoxy-3-methyl-5-(3-methylsulfonylphenyl)benzonitrile has a molecular weight of 301.37 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-methyl-5-(3-methylsulfonylphenyl)benzonitrile is sourced from PubChem (CID 171919378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).