4-ethylsulfonyl-1-(4-methylcyclohexen-1-yl)butan-1-one

C13H22O3S — CID 103451246

IUPAC4-ethylsulfonyl-1-(4-methylcyclohexen-1-yl)butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1=CCC(C)CC1
InChIInChI=1S/C13H22O3S/c1-3-17(15,16)10-4-5-13(14)12-8-6-11(2)7-9-12/h8,11H,3-7,9-10H2,1-2H3
InChIKeyCNVUEKUKRVGLLI-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.52
Rot. Bonds6

About 4-ethylsulfonyl-1-(4-methylcyclohexen-1-yl)butan-1-one

4-ethylsulfonyl-1-(4-methylcyclohexen-1-yl)butan-1-one (PubChem CID 103451246) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-(4-methylcyclohexen-1-yl)butan-1-one.

Molecular Properties

Compound Name4-ethylsulfonyl-1-(4-methylcyclohexen-1-yl)butan-1-one
PubChem CID103451246
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name4-ethylsulfonyl-1-(4-methylcyclohexen-1-yl)butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1=CCC(C)CC1
InChIInChI=1S/C13H22O3S/c1-3-17(15,16)10-4-5-13(14)12-8-6-11(2)7-9-12/h8,11H,3-7,9-10H2,1-2H3
InChIKeyCNVUEKUKRVGLLI-UHFFFAOYSA-N
XLogP2.52
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-(4-methylcyclohexen-1-yl)butan-1-one?
The IUPAC name of 4-ethylsulfonyl-1-(4-methylcyclohexen-1-yl)butan-1-one (CID 103451246) is 4-ethylsulfonyl-1-(4-methylcyclohexen-1-yl)butan-1-one.
What is the SMILES notation for 4-ethylsulfonyl-1-(4-methylcyclohexen-1-yl)butan-1-one?
The canonical SMILES for 4-ethylsulfonyl-1-(4-methylcyclohexen-1-yl)butan-1-one is CCS(=O)(=O)CCCC(=O)C1=CCC(C)CC1.
What is the InChIKey of 4-ethylsulfonyl-1-(4-methylcyclohexen-1-yl)butan-1-one?
The InChIKey is CNVUEKUKRVGLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-3-17(15,16)10-4-5-13(14)12-8-6-11(2)7-9-12/h8,11H,3-7,9-10H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-1-(4-methylcyclohexen-1-yl)butan-1-one?
4-ethylsulfonyl-1-(4-methylcyclohexen-1-yl)butan-1-one has a molecular weight of 258.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-(4-methylcyclohexen-1-yl)butan-1-one is sourced from PubChem (CID 103451246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).