3-methylsulfonylcyclohexan-1-one

C7H12O3S — CID 64716295

IUPAC3-methylsulfonylcyclohexan-1-one
SMILESCS(=O)(=O)C1CCCC(=O)C1
InChIInChI=1S/C7H12O3S/c1-11(9,10)7-4-2-3-6(8)5-7/h7H,2-5H2,1H3
InChIKeyYACQHBDYAZSZMW-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.54
Rot. Bonds1

About 3-methylsulfonylcyclohexan-1-one

3-methylsulfonylcyclohexan-1-one (PubChem CID 64716295) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-methylsulfonylcyclohexan-1-one.

Molecular Properties

Compound Name3-methylsulfonylcyclohexan-1-one
PubChem CID64716295
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name3-methylsulfonylcyclohexan-1-one
SMILESCS(=O)(=O)C1CCCC(=O)C1
InChIInChI=1S/C7H12O3S/c1-11(9,10)7-4-2-3-6(8)5-7/h7H,2-5H2,1H3
InChIKeyYACQHBDYAZSZMW-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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylcyclohexan-1-one?
The IUPAC name of 3-methylsulfonylcyclohexan-1-one (CID 64716295) is 3-methylsulfonylcyclohexan-1-one.
What is the SMILES notation for 3-methylsulfonylcyclohexan-1-one?
The canonical SMILES for 3-methylsulfonylcyclohexan-1-one is CS(=O)(=O)C1CCCC(=O)C1.
What is the InChIKey of 3-methylsulfonylcyclohexan-1-one?
The InChIKey is YACQHBDYAZSZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-11(9,10)7-4-2-3-6(8)5-7/h7H,2-5H2,1H3.
What are the key properties of 3-methylsulfonylcyclohexan-1-one?
3-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 3-methylsulfonylcyclohexan-1-one is sourced from PubChem (CID 64716295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).