4-methyl-2-(3-methylsulfonylphenoxy)cyclohexane-1-carbonitrile

C15H19NO3S — CID 43806980

IUPAC4-methyl-2-(3-methylsulfonylphenoxy)cyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(Oc2cccc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C15H19NO3S/c1-11-6-7-12(10-16)15(8-11)19-13-4-3-5-14(9-13)20(2,17)18/h3-5,9,11-12,15H,6-8H2,1-2H3
InChIKeyFVECYJLNANDMEK-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.80
Rot. Bonds3

About 4-methyl-2-(3-methylsulfonylphenoxy)cyclohexane-1-carbonitrile

4-methyl-2-(3-methylsulfonylphenoxy)cyclohexane-1-carbonitrile (PubChem CID 43806980) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-methyl-2-(3-methylsulfonylphenoxy)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-(3-methylsulfonylphenoxy)cyclohexane-1-carbonitrile
PubChem CID43806980
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name4-methyl-2-(3-methylsulfonylphenoxy)cyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(Oc2cccc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C15H19NO3S/c1-11-6-7-12(10-16)15(8-11)19-13-4-3-5-14(9-13)20(2,17)18/h3-5,9,11-12,15H,6-8H2,1-2H3
InChIKeyFVECYJLNANDMEK-UHFFFAOYSA-N
XLogP2.80
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylsulfonylphenoxy)cyclohexane-1-carbonitrile?
The IUPAC name of 4-methyl-2-(3-methylsulfonylphenoxy)cyclohexane-1-carbonitrile (CID 43806980) is 4-methyl-2-(3-methylsulfonylphenoxy)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-methyl-2-(3-methylsulfonylphenoxy)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-methyl-2-(3-methylsulfonylphenoxy)cyclohexane-1-carbonitrile is CC1CCC(C#N)C(Oc2cccc(S(C)(=O)=O)c2)C1.
What is the InChIKey of 4-methyl-2-(3-methylsulfonylphenoxy)cyclohexane-1-carbonitrile?
The InChIKey is FVECYJLNANDMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-11-6-7-12(10-16)15(8-11)19-13-4-3-5-14(9-13)20(2,17)18/h3-5,9,11-12,15H,6-8H2,1-2H3.
What are the key properties of 4-methyl-2-(3-methylsulfonylphenoxy)cyclohexane-1-carbonitrile?
4-methyl-2-(3-methylsulfonylphenoxy)cyclohexane-1-carbonitrile has a molecular weight of 293.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylsulfonylphenoxy)cyclohexane-1-carbonitrile is sourced from PubChem (CID 43806980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).