2-[4-(2,6-dimethylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile

C21H19NO2S — CID 118708941

IUPAC2-[4-(2,6-dimethylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile
SMILESCc1cccc(C)c1C1CC(=O)C(Sc2ccccc2C#N)=C(O)C1
InChIInChI=1S/C21H19NO2S/c1-13-6-5-7-14(2)20(13)16-10-17(23)21(18(24)11-16)25-19-9-4-3-8-15(19)12-22/h3-9,16,23H,10-11H2,1-2H3
InChIKeyNXRJRIBITHGUOX-UHFFFAOYSA-N
MW349.46 g/mol
LogP5.18
Rot. Bonds3

About 2-[4-(2,6-dimethylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile

2-[4-(2,6-dimethylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile (PubChem CID 118708941) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[4-(2,6-dimethylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name2-[4-(2,6-dimethylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile
PubChem CID118708941
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name2-[4-(2,6-dimethylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile
SMILESCc1cccc(C)c1C1CC(=O)C(Sc2ccccc2C#N)=C(O)C1
InChIInChI=1S/C21H19NO2S/c1-13-6-5-7-14(2)20(13)16-10-17(23)21(18(24)11-16)25-19-9-4-3-8-15(19)12-22/h3-9,16,23H,10-11H2,1-2H3
InChIKeyNXRJRIBITHGUOX-UHFFFAOYSA-N
XLogP5.18
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dimethylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile?
The IUPAC name of 2-[4-(2,6-dimethylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile (CID 118708941) is 2-[4-(2,6-dimethylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile.
What is the SMILES notation for 2-[4-(2,6-dimethylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile?
The canonical SMILES for 2-[4-(2,6-dimethylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile is Cc1cccc(C)c1C1CC(=O)C(Sc2ccccc2C#N)=C(O)C1.
What is the InChIKey of 2-[4-(2,6-dimethylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile?
The InChIKey is NXRJRIBITHGUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S/c1-13-6-5-7-14(2)20(13)16-10-17(23)21(18(24)11-16)25-19-9-4-3-8-15(19)12-22/h3-9,16,23H,10-11H2,1-2H3.
What are the key properties of 2-[4-(2,6-dimethylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile?
2-[4-(2,6-dimethylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile has a molecular weight of 349.46 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dimethylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118708941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).