1-cyclohexyl-6-methylsulfonylhexan-3-one

C13H24O3S — CID 114965014

IUPAC1-cyclohexyl-6-methylsulfonylhexan-3-one
SMILESCS(=O)(=O)CCCC(=O)CCC1CCCCC1
InChIInChI=1S/C13H24O3S/c1-17(15,16)11-5-8-13(14)10-9-12-6-3-2-4-7-12/h12H,2-11H2,1H3
InChIKeyCPSZDNFHAKVIFS-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.74
Rot. Bonds7

About 1-cyclohexyl-6-methylsulfonylhexan-3-one

1-cyclohexyl-6-methylsulfonylhexan-3-one (PubChem CID 114965014) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-cyclohexyl-6-methylsulfonylhexan-3-one.

Molecular Properties

Compound Name1-cyclohexyl-6-methylsulfonylhexan-3-one
PubChem CID114965014
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name1-cyclohexyl-6-methylsulfonylhexan-3-one
SMILESCS(=O)(=O)CCCC(=O)CCC1CCCCC1
InChIInChI=1S/C13H24O3S/c1-17(15,16)11-5-8-13(14)10-9-12-6-3-2-4-7-12/h12H,2-11H2,1H3
InChIKeyCPSZDNFHAKVIFS-UHFFFAOYSA-N
XLogP2.74
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-cyclohexylhexan-3-one
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1-cyclopentyl-6-methoxyhexan-3-one
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1-cycloheptyl-5-ethylsulfonylpentan-2-one
CID 114974504
8-cyclohexyloctan-4-one
CID 143863986
1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one
CID 114965091
N-(cyclopentylmethyl)-3-methylsulfonylpropan-1-amine
CID 61342623
1-cyclopentylhenicosan-4-one
CID 521722
3-(2-methylsulfonylethylsulfinyl)propylcyclopentane
CID 75382392
7-methyl-1-methylsulfonyloctan-4-one
CID 63192440
1-(dimethylamino)-6-methylsulfonylhexan-3-one
CID 115345724

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6-methylsulfonylhexan-3-one?
The IUPAC name of 1-cyclohexyl-6-methylsulfonylhexan-3-one (CID 114965014) is 1-cyclohexyl-6-methylsulfonylhexan-3-one.
What is the SMILES notation for 1-cyclohexyl-6-methylsulfonylhexan-3-one?
The canonical SMILES for 1-cyclohexyl-6-methylsulfonylhexan-3-one is CS(=O)(=O)CCCC(=O)CCC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-6-methylsulfonylhexan-3-one?
The InChIKey is CPSZDNFHAKVIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-17(15,16)11-5-8-13(14)10-9-12-6-3-2-4-7-12/h12H,2-11H2,1H3.
What are the key properties of 1-cyclohexyl-6-methylsulfonylhexan-3-one?
1-cyclohexyl-6-methylsulfonylhexan-3-one has a molecular weight of 260.40 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6-methylsulfonylhexan-3-one is sourced from PubChem (CID 114965014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).