2,5-di(butan-2-yl)-4-methylsulfonylbenzonitrile

C16H23NO2S — CID 21491940

IUPAC2,5-di(butan-2-yl)-4-methylsulfonylbenzonitrile
SMILESCCC(C)c1cc(S(C)(=O)=O)c(C(C)CC)cc1C#N
InChIInChI=1S/C16H23NO2S/c1-6-11(3)14-9-16(20(5,18)19)15(12(4)7-2)8-13(14)10-17/h8-9,11-12H,6-7H2,1-5H3
InChIKeyRKVKBRYWUNYHQY-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.99
Rot. Bonds5

About 2,5-di(butan-2-yl)-4-methylsulfonylbenzonitrile

2,5-di(butan-2-yl)-4-methylsulfonylbenzonitrile (PubChem CID 21491940) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2,5-di(butan-2-yl)-4-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name2,5-di(butan-2-yl)-4-methylsulfonylbenzonitrile
PubChem CID21491940
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name2,5-di(butan-2-yl)-4-methylsulfonylbenzonitrile
SMILESCCC(C)c1cc(S(C)(=O)=O)c(C(C)CC)cc1C#N
InChIInChI=1S/C16H23NO2S/c1-6-11(3)14-9-16(20(5,18)19)15(12(4)7-2)8-13(14)10-17/h8-9,11-12H,6-7H2,1-5H3
InChIKeyRKVKBRYWUNYHQY-UHFFFAOYSA-N
XLogP3.99
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,5-Trimethyl-2-(2,4,5-Trimethyl-Benzenesulfonyl)-Benzene
CID 71561951
4-[2-(4-Methanesulfonyl-phenyl)-cyclopent-1-enyl]-benzonitrile
CID 10448879
3-Propylsulfonylbenzene-1,2-dicarbonitrile
CID 10776047
4-Octylsulfonylbenzene-1,2-dicarbonitrile
CID 23063614
Methyldurylsulfon
CID 129654896
4-[5-(2,5-Difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile
CID 22745404
5-[5-(2,5-Difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile
CID 22745427
5-Decylsulfonyl-2-(trifluoromethyl)benzonitrile
CID 54068672
2-Cyclopropyl-6-fluoro-3-methylsulfonylbenzonitrile
CID 57054054
4-[2-(2,5-Difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile
CID 69881418
5-[2-(2,5-Difluoro-4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-methylbenzonitrile
CID 69882884
5-[2-(3-Fluoro-4-methylsulfonylphenyl)cyclopenten-1-yl]-2-methylbenzonitrile
CID 70010987

Frequently Asked Questions

What is the IUPAC name of 2,5-di(butan-2-yl)-4-methylsulfonylbenzonitrile?
The IUPAC name of 2,5-di(butan-2-yl)-4-methylsulfonylbenzonitrile (CID 21491940) is 2,5-di(butan-2-yl)-4-methylsulfonylbenzonitrile.
What is the SMILES notation for 2,5-di(butan-2-yl)-4-methylsulfonylbenzonitrile?
The canonical SMILES for 2,5-di(butan-2-yl)-4-methylsulfonylbenzonitrile is CCC(C)c1cc(S(C)(=O)=O)c(C(C)CC)cc1C#N.
What is the InChIKey of 2,5-di(butan-2-yl)-4-methylsulfonylbenzonitrile?
The InChIKey is RKVKBRYWUNYHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-6-11(3)14-9-16(20(5,18)19)15(12(4)7-2)8-13(14)10-17/h8-9,11-12H,6-7H2,1-5H3.
What are the key properties of 2,5-di(butan-2-yl)-4-methylsulfonylbenzonitrile?
2,5-di(butan-2-yl)-4-methylsulfonylbenzonitrile has a molecular weight of 293.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(butan-2-yl)-4-methylsulfonylbenzonitrile is sourced from PubChem (CID 21491940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).