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

C15H13NO2S — CID 172915356

IUPAC3-methyl-2-(4-methylsulfonylphenyl)benzonitrile
SMILESCc1cccc(C#N)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H13NO2S/c1-11-4-3-5-13(10-16)15(11)12-6-8-14(9-7-12)19(2,17)18/h3-9H,1-2H3
InChIKeySYGKDGFVSUMKOL-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.94
Rot. Bonds2

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

3-methyl-2-(4-methylsulfonylphenyl)benzonitrile (PubChem CID 172915356) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-methyl-2-(4-methylsulfonylphenyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-2-(4-methylsulfonylphenyl)benzonitrile
PubChem CID172915356
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name3-methyl-2-(4-methylsulfonylphenyl)benzonitrile
SMILESCc1cccc(C#N)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H13NO2S/c1-11-4-3-5-13(10-16)15(11)12-6-8-14(9-7-12)19(2,17)18/h3-9H,1-2H3
InChIKeySYGKDGFVSUMKOL-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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Related Compounds

3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
CID 107106773
3-methyl-2-(3-methylphenyl)benzonitrile
CID 172915333
3-methyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzonitrile
CID 122656623
3-hydroxy-2-(5-methylsulfonyl-3-pyridinyl)benzonitrile
CID 141364817
2-aminobenzonitrile;N-methyl-4-methylsulfonylaniline
CID 142115341
2-(3-methoxyphenyl)-3-methylbenzonitrile
CID 172915337
2-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzonitrile
CID 123793493
N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-(2-cyano-6-methylphenyl)benzenesulfonamide
CID 162435249
2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile
CID 53220172
tritio 2-cyano-6-methylbenzoate
CID 88949376
5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane
CID 144713865
methanamine;2-methylbenzonitrile
CID 144641248

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylsulfonylphenyl)benzonitrile?
The IUPAC name of 3-methyl-2-(4-methylsulfonylphenyl)benzonitrile (CID 172915356) is 3-methyl-2-(4-methylsulfonylphenyl)benzonitrile.
What is the SMILES notation for 3-methyl-2-(4-methylsulfonylphenyl)benzonitrile?
The canonical SMILES for 3-methyl-2-(4-methylsulfonylphenyl)benzonitrile is Cc1cccc(C#N)c1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-methyl-2-(4-methylsulfonylphenyl)benzonitrile?
The InChIKey is SYGKDGFVSUMKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-11-4-3-5-13(10-16)15(11)12-6-8-14(9-7-12)19(2,17)18/h3-9H,1-2H3.
What are the key properties of 3-methyl-2-(4-methylsulfonylphenyl)benzonitrile?
3-methyl-2-(4-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 3-methyl-2-(4-methylsulfonylphenyl)benzonitrile is sourced from PubChem (CID 172915356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).