4-methylsulfonylcyclohexan-1-one

C7H12O3S — CID 66940668

IUPAC4-methylsulfonylcyclohexan-1-one
SMILESCS(=O)(=O)C1CCC(=O)CC1
InChIInChI=1S/C7H12O3S/c1-11(9,10)7-4-2-6(8)3-5-7/h7H,2-5H2,1H3
InChIKeyHZDUWRDWIUHEME-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.54
Rot. Bonds1

About 4-methylsulfonylcyclohexan-1-one

4-methylsulfonylcyclohexan-1-one (PubChem CID 66940668) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 4-methylsulfonylcyclohexan-1-one.

Molecular Properties

Compound Name4-methylsulfonylcyclohexan-1-one
PubChem CID66940668
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name4-methylsulfonylcyclohexan-1-one
SMILESCS(=O)(=O)C1CCC(=O)CC1
InChIInChI=1S/C7H12O3S/c1-11(9,10)7-4-2-6(8)3-5-7/h7H,2-5H2,1H3
InChIKeyHZDUWRDWIUHEME-UHFFFAOYSA-N
XLogP0.54
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-methylsulfonylcyclohexan-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 4-methylsulfonylcyclohexan-1-one?
The IUPAC name of 4-methylsulfonylcyclohexan-1-one (CID 66940668) is 4-methylsulfonylcyclohexan-1-one.
What is the SMILES notation for 4-methylsulfonylcyclohexan-1-one?
The canonical SMILES for 4-methylsulfonylcyclohexan-1-one is CS(=O)(=O)C1CCC(=O)CC1.
What is the InChIKey of 4-methylsulfonylcyclohexan-1-one?
The InChIKey is HZDUWRDWIUHEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-11(9,10)7-4-2-6(8)3-5-7/h7H,2-5H2,1H3.
What are the key properties of 4-methylsulfonylcyclohexan-1-one?
4-methylsulfonylcyclohexan-1-one has a molecular weight of 176.24 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylcyclohexan-1-one is sourced from PubChem (CID 66940668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).