4-methyl-2-(3-methylsulfonylpropyl)cyclohexan-1-one

C11H20O3S — CID 63191577

IUPAC4-methyl-2-(3-methylsulfonylpropyl)cyclohexan-1-one
SMILESCC1CCC(=O)C(CCCS(C)(=O)=O)C1
InChIInChI=1S/C11H20O3S/c1-9-5-6-11(12)10(8-9)4-3-7-15(2,13)14/h9-10H,3-8H2,1-2H3
InChIKeyZIMWGIBYSSNOBF-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.82
Rot. Bonds4

About 4-methyl-2-(3-methylsulfonylpropyl)cyclohexan-1-one

4-methyl-2-(3-methylsulfonylpropyl)cyclohexan-1-one (PubChem CID 63191577) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 4-methyl-2-(3-methylsulfonylpropyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-methyl-2-(3-methylsulfonylpropyl)cyclohexan-1-one
PubChem CID63191577
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name4-methyl-2-(3-methylsulfonylpropyl)cyclohexan-1-one
SMILESCC1CCC(=O)C(CCCS(C)(=O)=O)C1
InChIInChI=1S/C11H20O3S/c1-9-5-6-11(12)10(8-9)4-3-7-15(2,13)14/h9-10H,3-8H2,1-2H3
InChIKeyZIMWGIBYSSNOBF-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylsulfonylpropyl)cyclohexan-1-one?
The IUPAC name of 4-methyl-2-(3-methylsulfonylpropyl)cyclohexan-1-one (CID 63191577) is 4-methyl-2-(3-methylsulfonylpropyl)cyclohexan-1-one.
What is the SMILES notation for 4-methyl-2-(3-methylsulfonylpropyl)cyclohexan-1-one?
The canonical SMILES for 4-methyl-2-(3-methylsulfonylpropyl)cyclohexan-1-one is CC1CCC(=O)C(CCCS(C)(=O)=O)C1.
What is the InChIKey of 4-methyl-2-(3-methylsulfonylpropyl)cyclohexan-1-one?
The InChIKey is ZIMWGIBYSSNOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-9-5-6-11(12)10(8-9)4-3-7-15(2,13)14/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-methyl-2-(3-methylsulfonylpropyl)cyclohexan-1-one?
4-methyl-2-(3-methylsulfonylpropyl)cyclohexan-1-one has a molecular weight of 232.34 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylsulfonylpropyl)cyclohexan-1-one is sourced from PubChem (CID 63191577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).