4-methyl-2-(oxan-4-ylsulfinyl)cyclohexane-1-carbonitrile

C13H21NO2S — CID 64690722

IUPAC4-methyl-2-(oxan-4-ylsulfinyl)cyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(S(=O)C2CCOCC2)C1
InChIInChI=1S/C13H21NO2S/c1-10-2-3-11(9-14)13(8-10)17(15)12-4-6-16-7-5-12/h10-13H,2-8H2,1H3
InChIKeyHDFCISGLVFCQAB-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.24
Rot. Bonds2

About 4-methyl-2-(oxan-4-ylsulfinyl)cyclohexane-1-carbonitrile

4-methyl-2-(oxan-4-ylsulfinyl)cyclohexane-1-carbonitrile (PubChem CID 64690722) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 4-methyl-2-(oxan-4-ylsulfinyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-(oxan-4-ylsulfinyl)cyclohexane-1-carbonitrile
PubChem CID64690722
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name4-methyl-2-(oxan-4-ylsulfinyl)cyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(S(=O)C2CCOCC2)C1
InChIInChI=1S/C13H21NO2S/c1-10-2-3-11(9-14)13(8-10)17(15)12-4-6-16-7-5-12/h10-13H,2-8H2,1H3
InChIKeyHDFCISGLVFCQAB-UHFFFAOYSA-N
XLogP2.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(oxan-4-ylsulfinyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-methyl-2-(oxan-4-ylsulfinyl)cyclohexane-1-carbonitrile (CID 64690722) is 4-methyl-2-(oxan-4-ylsulfinyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-methyl-2-(oxan-4-ylsulfinyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-methyl-2-(oxan-4-ylsulfinyl)cyclohexane-1-carbonitrile is CC1CCC(C#N)C(S(=O)C2CCOCC2)C1.
What is the InChIKey of 4-methyl-2-(oxan-4-ylsulfinyl)cyclohexane-1-carbonitrile?
The InChIKey is HDFCISGLVFCQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-10-2-3-11(9-14)13(8-10)17(15)12-4-6-16-7-5-12/h10-13H,2-8H2,1H3.
What are the key properties of 4-methyl-2-(oxan-4-ylsulfinyl)cyclohexane-1-carbonitrile?
4-methyl-2-(oxan-4-ylsulfinyl)cyclohexane-1-carbonitrile has a molecular weight of 255.38 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(oxan-4-ylsulfinyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64690722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).