4-ethyl-2-(oxan-4-ylsulfonyl)cyclohexane-1-carbonitrile

C14H23NO3S — CID 64690426

IUPAC4-ethyl-2-(oxan-4-ylsulfonyl)cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(S(=O)(=O)C2CCOCC2)C1
InChIInChI=1S/C14H23NO3S/c1-2-11-3-4-12(10-15)14(9-11)19(16,17)13-5-7-18-8-6-13/h11-14H,2-9H2,1H3
InChIKeyOZWJDCOOIAKCQV-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.30
Rot. Bonds3

About 4-ethyl-2-(oxan-4-ylsulfonyl)cyclohexane-1-carbonitrile

4-ethyl-2-(oxan-4-ylsulfonyl)cyclohexane-1-carbonitrile (PubChem CID 64690426) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-ethyl-2-(oxan-4-ylsulfonyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-2-(oxan-4-ylsulfonyl)cyclohexane-1-carbonitrile
PubChem CID64690426
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name4-ethyl-2-(oxan-4-ylsulfonyl)cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(S(=O)(=O)C2CCOCC2)C1
InChIInChI=1S/C14H23NO3S/c1-2-11-3-4-12(10-15)14(9-11)19(16,17)13-5-7-18-8-6-13/h11-14H,2-9H2,1H3
InChIKeyOZWJDCOOIAKCQV-UHFFFAOYSA-N
XLogP2.30
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(oxan-4-ylsulfonyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-ethyl-2-(oxan-4-ylsulfonyl)cyclohexane-1-carbonitrile (CID 64690426) is 4-ethyl-2-(oxan-4-ylsulfonyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-2-(oxan-4-ylsulfonyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethyl-2-(oxan-4-ylsulfonyl)cyclohexane-1-carbonitrile is CCC1CCC(C#N)C(S(=O)(=O)C2CCOCC2)C1.
What is the InChIKey of 4-ethyl-2-(oxan-4-ylsulfonyl)cyclohexane-1-carbonitrile?
The InChIKey is OZWJDCOOIAKCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-2-11-3-4-12(10-15)14(9-11)19(16,17)13-5-7-18-8-6-13/h11-14H,2-9H2,1H3.
What are the key properties of 4-ethyl-2-(oxan-4-ylsulfonyl)cyclohexane-1-carbonitrile?
4-ethyl-2-(oxan-4-ylsulfonyl)cyclohexane-1-carbonitrile has a molecular weight of 285.41 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(oxan-4-ylsulfonyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64690426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).