3-(2-methylbutylsulfonyl)cyclohexan-1-one

C11H20O3S — CID 107767788

IUPAC3-(2-methylbutylsulfonyl)cyclohexan-1-one
SMILESCCC(C)CS(=O)(=O)C1CCCC(=O)C1
InChIInChI=1S/C11H20O3S/c1-3-9(2)8-15(13,14)11-6-4-5-10(12)7-11/h9,11H,3-8H2,1-2H3
InChIKeyJLYZAJRFMJRAMX-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.96
Rot. Bonds4

About 3-(2-methylbutylsulfonyl)cyclohexan-1-one

3-(2-methylbutylsulfonyl)cyclohexan-1-one (PubChem CID 107767788) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 3-(2-methylbutylsulfonyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(2-methylbutylsulfonyl)cyclohexan-1-one
PubChem CID107767788
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name3-(2-methylbutylsulfonyl)cyclohexan-1-one
SMILESCCC(C)CS(=O)(=O)C1CCCC(=O)C1
InChIInChI=1S/C11H20O3S/c1-3-9(2)8-15(13,14)11-6-4-5-10(12)7-11/h9,11H,3-8H2,1-2H3
InChIKeyJLYZAJRFMJRAMX-UHFFFAOYSA-N
XLogP1.96
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2-methylbutylsulfonyl)cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutylsulfonyl)cyclohexan-1-one?
The IUPAC name of 3-(2-methylbutylsulfonyl)cyclohexan-1-one (CID 107767788) is 3-(2-methylbutylsulfonyl)cyclohexan-1-one.
What is the SMILES notation for 3-(2-methylbutylsulfonyl)cyclohexan-1-one?
The canonical SMILES for 3-(2-methylbutylsulfonyl)cyclohexan-1-one is CCC(C)CS(=O)(=O)C1CCCC(=O)C1.
What is the InChIKey of 3-(2-methylbutylsulfonyl)cyclohexan-1-one?
The InChIKey is JLYZAJRFMJRAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-3-9(2)8-15(13,14)11-6-4-5-10(12)7-11/h9,11H,3-8H2,1-2H3.
What are the key properties of 3-(2-methylbutylsulfonyl)cyclohexan-1-one?
3-(2-methylbutylsulfonyl)cyclohexan-1-one has a molecular weight of 232.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutylsulfonyl)cyclohexan-1-one is sourced from PubChem (CID 107767788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).