1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one

C14H20O3S — CID 114974508

IUPAC1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one
SMILESCCc1ccccc1C(=O)CCCS(=O)(=O)CC
InChIInChI=1S/C14H20O3S/c1-3-12-8-5-6-9-13(12)14(15)10-7-11-18(16,17)4-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3
InChIKeyJSMZXFWRFWUTSX-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.65
Rot. Bonds7

About 1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one

1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one (PubChem CID 114974508) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one
PubChem CID114974508
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one
SMILESCCc1ccccc1C(=O)CCCS(=O)(=O)CC
InChIInChI=1S/C14H20O3S/c1-3-12-8-5-6-9-13(12)14(15)10-7-11-18(16,17)4-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3
InChIKeyJSMZXFWRFWUTSX-UHFFFAOYSA-N
XLogP2.65
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one
CID 116613249
1-(2-ethylphenyl)pentan-1-one;pentane
CID 142147591
4-chloro-1-(2-ethylphenyl)butan-1-one
CID 14910275
4-ethylsulfonyl-1-phenylbutan-1-one
CID 61057259
4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one
CID 114974623
[2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate
CID 11459156
1-[2-(2-aminoethyl)phenyl]-3-propylsulfonylpropan-1-one
CID 106736494
4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one
CID 65098160
1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one
CID 114974512
4-pentylsulfonyl-1-phenylbutan-1-one
CID 107764488
1-(2-ethylphenyl)-2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylcarbonylsulfanylethanone
CID 155317146
1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one
CID 65098055

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one?
The IUPAC name of 1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one (CID 114974508) is 1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one.
What is the SMILES notation for 1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one?
The canonical SMILES for 1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one is CCc1ccccc1C(=O)CCCS(=O)(=O)CC.
What is the InChIKey of 1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one?
The InChIKey is JSMZXFWRFWUTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-3-12-8-5-6-9-13(12)14(15)10-7-11-18(16,17)4-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3.
What are the key properties of 1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one?
1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one has a molecular weight of 268.38 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one is sourced from PubChem (CID 114974508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).