1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile

C12H13NO2S — CID 66748522

IUPAC1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile
SMILESCS(=O)(=O)c1ccc(C2(C#N)CCC2)cc1
InChIInChI=1S/C12H13NO2S/c1-16(14,15)11-5-3-10(4-6-11)12(9-13)7-2-8-12/h3-6H,2,7-8H2,1H3
InChIKeyRUWZWGHYKMEGMZ-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.04
Rot. Bonds2

About 1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile

1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile (PubChem CID 66748522) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile
PubChem CID66748522
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile
SMILESCS(=O)(=O)c1ccc(C2(C#N)CCC2)cc1
InChIInChI=1S/C12H13NO2S/c1-16(14,15)11-5-3-10(4-6-11)12(9-13)7-2-8-12/h3-6H,2,7-8H2,1H3
InChIKeyRUWZWGHYKMEGMZ-UHFFFAOYSA-N
XLogP2.04
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile (CID 66748522) is 1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile is CS(=O)(=O)c1ccc(C2(C#N)CCC2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile?
The InChIKey is RUWZWGHYKMEGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-16(14,15)11-5-3-10(4-6-11)12(9-13)7-2-8-12/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile?
1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile has a molecular weight of 235.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 66748522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).