1-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanone

C16H22O3S — CID 104756338

IUPAC1-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanone
SMILESCc1cc(C)cc(CS(=O)(=O)CC(=O)C2CCCC2)c1
InChIInChI=1S/C16H22O3S/c1-12-7-13(2)9-14(8-12)10-20(18,19)11-16(17)15-5-3-4-6-15/h7-9,15H,3-6,10-11H2,1-2H3
InChIKeyONUOSXQJQCEMMD-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.98
Rot. Bonds5

About 1-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanone

1-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanone (PubChem CID 104756338) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanone.

Molecular Properties

Compound Name1-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanone
PubChem CID104756338
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name1-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanone
SMILESCc1cc(C)cc(CS(=O)(=O)CC(=O)C2CCCC2)c1
InChIInChI=1S/C16H22O3S/c1-12-7-13(2)9-14(8-12)10-20(18,19)11-16(17)15-5-3-4-6-15/h7-9,15H,3-6,10-11H2,1-2H3
InChIKeyONUOSXQJQCEMMD-UHFFFAOYSA-N
XLogP2.98
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanone?
The IUPAC name of 1-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanone (CID 104756338) is 1-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanone.
What is the SMILES notation for 1-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanone?
The canonical SMILES for 1-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanone is Cc1cc(C)cc(CS(=O)(=O)CC(=O)C2CCCC2)c1.
What is the InChIKey of 1-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanone?
The InChIKey is ONUOSXQJQCEMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-12-7-13(2)9-14(8-12)10-20(18,19)11-16(17)15-5-3-4-6-15/h7-9,15H,3-6,10-11H2,1-2H3.
What are the key properties of 1-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanone?
1-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanone has a molecular weight of 294.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanone is sourced from PubChem (CID 104756338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).