1-(ethoxymethyl)-1-(2-methylpropylsulfonyl)cyclohexane

C13H26O3S — CID 58814839

IUPAC1-(ethoxymethyl)-1-(2-methylpropylsulfonyl)cyclohexane
SMILESCCOCC1(S(=O)(=O)CC(C)C)CCCCC1
InChIInChI=1S/C13H26O3S/c1-4-16-11-13(8-6-5-7-9-13)17(14,15)10-12(2)3/h12H,4-11H2,1-3H3
InChIKeyYSIPZBKWCZRYNF-UHFFFAOYSA-N
MW262.41 g/mol
LogP2.80
Rot. Bonds6

About 1-(ethoxymethyl)-1-(2-methylpropylsulfonyl)cyclohexane

1-(ethoxymethyl)-1-(2-methylpropylsulfonyl)cyclohexane (PubChem CID 58814839) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is 1-(ethoxymethyl)-1-(2-methylpropylsulfonyl)cyclohexane.

Molecular Properties

Compound Name1-(ethoxymethyl)-1-(2-methylpropylsulfonyl)cyclohexane
PubChem CID58814839
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Name1-(ethoxymethyl)-1-(2-methylpropylsulfonyl)cyclohexane
SMILESCCOCC1(S(=O)(=O)CC(C)C)CCCCC1
InChIInChI=1S/C13H26O3S/c1-4-16-11-13(8-6-5-7-9-13)17(14,15)10-12(2)3/h12H,4-11H2,1-3H3
InChIKeyYSIPZBKWCZRYNF-UHFFFAOYSA-N
XLogP2.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethyl)-1-(2-methylpropylsulfonyl)cyclohexane?
The IUPAC name of 1-(ethoxymethyl)-1-(2-methylpropylsulfonyl)cyclohexane (CID 58814839) is 1-(ethoxymethyl)-1-(2-methylpropylsulfonyl)cyclohexane.
What is the SMILES notation for 1-(ethoxymethyl)-1-(2-methylpropylsulfonyl)cyclohexane?
The canonical SMILES for 1-(ethoxymethyl)-1-(2-methylpropylsulfonyl)cyclohexane is CCOCC1(S(=O)(=O)CC(C)C)CCCCC1.
What is the InChIKey of 1-(ethoxymethyl)-1-(2-methylpropylsulfonyl)cyclohexane?
The InChIKey is YSIPZBKWCZRYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-4-16-11-13(8-6-5-7-9-13)17(14,15)10-12(2)3/h12H,4-11H2,1-3H3.
What are the key properties of 1-(ethoxymethyl)-1-(2-methylpropylsulfonyl)cyclohexane?
1-(ethoxymethyl)-1-(2-methylpropylsulfonyl)cyclohexane has a molecular weight of 262.41 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-1-(2-methylpropylsulfonyl)cyclohexane is sourced from PubChem (CID 58814839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).