1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one

C14H20O3S — CID 104518163

IUPAC1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one
SMILESCCc1ccc(CC)c(C(=O)C(C)S(C)(=O)=O)c1
InChIInChI=1S/C14H20O3S/c1-5-11-7-8-12(6-2)13(9-11)14(15)10(3)18(4,16)17/h7-10H,5-6H2,1-4H3
InChIKeyXWUJNRKVCABAMJ-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.43
Rot. Bonds5

About 1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one

1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one (PubChem CID 104518163) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one
PubChem CID104518163
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one
SMILESCCc1ccc(CC)c(C(=O)C(C)S(C)(=O)=O)c1
InChIInChI=1S/C14H20O3S/c1-5-11-7-8-12(6-2)13(9-11)14(15)10(3)18(4,16)17/h7-10H,5-6H2,1-4H3
InChIKeyXWUJNRKVCABAMJ-UHFFFAOYSA-N
XLogP2.43
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-1-(2,5-diethylphenyl)butan-1-one
CID 63385919
1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one
CID 62784024
(2,5-diethylbenzoyl) 2,5-diethylbenzoate
CID 150438529
2,5-diethylbenzoyl iodide
CID 139959906
propyl 2,5-diethylbenzoate
CID 22448167
2-(2-aminophenoxy)-1-(2,5-diethylphenyl)butan-1-one
CID 46307367
1-[2-(2-aminoethyl)-5-ethylphenyl]ethanone
CID 143344931
2-(2-aminoethyl)-5-ethylbenzoic acid
CID 83853045
(2,4-diethylphenyl)methanol
CID 21414896
1-(2,5-diethylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine
CID 104518885
1-(2,5-diethylphenyl)decan-1-one
CID 65448938
5-(2,5-diethylphenyl)-4-methylpentan-2-one
CID 83920938

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one (CID 104518163) is 1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one is CCc1ccc(CC)c(C(=O)C(C)S(C)(=O)=O)c1.
What is the InChIKey of 1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one?
The InChIKey is XWUJNRKVCABAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-5-11-7-8-12(6-2)13(9-11)14(15)10(3)18(4,16)17/h7-10H,5-6H2,1-4H3.
What are the key properties of 1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one?
1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one has a molecular weight of 268.38 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 104518163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).