4-tert-butyl-3-methylsulfonylbenzonitrile

C12H15NO2S — CID 126549297

IUPAC4-tert-butyl-3-methylsulfonylbenzonitrile
SMILESCC(C)(C)c1ccc(C#N)cc1S(C)(=O)=O
InChIInChI=1S/C12H15NO2S/c1-12(2,3)10-6-5-9(8-13)7-11(10)16(4,14)15/h5-7H,1-4H3
InChIKeyMKORVFJGDXHANX-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.26
Rot. Bonds1

About 4-tert-butyl-3-methylsulfonylbenzonitrile

4-tert-butyl-3-methylsulfonylbenzonitrile (PubChem CID 126549297) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-tert-butyl-3-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name4-tert-butyl-3-methylsulfonylbenzonitrile
PubChem CID126549297
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name4-tert-butyl-3-methylsulfonylbenzonitrile
SMILESCC(C)(C)c1ccc(C#N)cc1S(C)(=O)=O
InChIInChI=1S/C12H15NO2S/c1-12(2,3)10-6-5-9(8-13)7-11(10)16(4,14)15/h5-7H,1-4H3
InChIKeyMKORVFJGDXHANX-UHFFFAOYSA-N
XLogP2.26
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-3-iodobenzonitrile
CID 58989887
4-[(E)-2-(dimethylamino)ethenyl]-3-methylsulfonylbenzonitrile
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4-tert-butyl-3-phenylbenzonitrile
CID 90264086
3-decylsulfonyl-4-(trifluoromethyl)benzonitrile
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3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile
CID 67297974
4-(2-methylsulfonylphenyl)benzonitrile
CID 22323113
4-[(Z)-2-isocyano-3-oxobut-1-enyl]-3-methylsulfonylbenzonitrile
CID 58032586
5-cyano-2-fluorobenzenesulfonamide
CID 67530919
4-cyano-N,N,2-trimethylbenzenesulfonamide
CID 103688766
5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
3,5-ditert-butyl-N-(4-cyanophenyl)-2-hydroxybenzenesulfonamide
CID 11531144
2-tert-butyl-4-fluoro-1-methylsulfonylbenzene
CID 129167909

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-methylsulfonylbenzonitrile?
The IUPAC name of 4-tert-butyl-3-methylsulfonylbenzonitrile (CID 126549297) is 4-tert-butyl-3-methylsulfonylbenzonitrile.
What is the SMILES notation for 4-tert-butyl-3-methylsulfonylbenzonitrile?
The canonical SMILES for 4-tert-butyl-3-methylsulfonylbenzonitrile is CC(C)(C)c1ccc(C#N)cc1S(C)(=O)=O.
What is the InChIKey of 4-tert-butyl-3-methylsulfonylbenzonitrile?
The InChIKey is MKORVFJGDXHANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-12(2,3)10-6-5-9(8-13)7-11(10)16(4,14)15/h5-7H,1-4H3.
What are the key properties of 4-tert-butyl-3-methylsulfonylbenzonitrile?
4-tert-butyl-3-methylsulfonylbenzonitrile has a molecular weight of 237.32 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-methylsulfonylbenzonitrile is sourced from PubChem (CID 126549297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).