5-ethylsulfonylpentan-2-one

C7H14O3S — CID 61057260

IUPAC5-ethylsulfonylpentan-2-one
SMILESCCS(=O)(=O)CCCC(C)=O
InChIInChI=1S/C7H14O3S/c1-3-11(9,10)6-4-5-7(2)8/h3-6H2,1-2H3
InChIKeyROTCASJDWCAACE-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.79
Rot. Bonds5

About 5-ethylsulfonylpentan-2-one

5-ethylsulfonylpentan-2-one (PubChem CID 61057260) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 5-ethylsulfonylpentan-2-one.

Molecular Properties

Compound Name5-ethylsulfonylpentan-2-one
PubChem CID61057260
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name5-ethylsulfonylpentan-2-one
SMILESCCS(=O)(=O)CCCC(C)=O
InChIInChI=1S/C7H14O3S/c1-3-11(9,10)6-4-5-7(2)8/h3-6H2,1-2H3
InChIKeyROTCASJDWCAACE-UHFFFAOYSA-N
XLogP0.79
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Methylsulphonyl)acetone
CID 78695
1,1-Dioxo-tetrahydro-thiopyran-4-one
CID 262230
1Lambda6-thiepane-1,1,4-trione
CID 762663
1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)ethanone
CID 18715022
2-oxopropyl-CoM(1-)
CID 9543069
n-Hexasulfonyl-2-propanone
CID 522857
Dihydro-2H-thiopyran-3(4H)-one-1,1-dioxide
CID 11815935
4-Methanesulfonylbutan-2-one
CID 12465788
1Lambda6-thiepane-1,1,3-trione
CID 15620167
3-Acetyl-1lambda6-thiolane-1,1-dione
CID 61632645
3-Methanesulfonylcyclobutan-1-one
CID 125512597
2-Methyl-3-oxothiophane-1-dioxide
CID 193929

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonylpentan-2-one?
The IUPAC name of 5-ethylsulfonylpentan-2-one (CID 61057260) is 5-ethylsulfonylpentan-2-one.
What is the SMILES notation for 5-ethylsulfonylpentan-2-one?
The canonical SMILES for 5-ethylsulfonylpentan-2-one is CCS(=O)(=O)CCCC(C)=O.
What is the InChIKey of 5-ethylsulfonylpentan-2-one?
The InChIKey is ROTCASJDWCAACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-3-11(9,10)6-4-5-7(2)8/h3-6H2,1-2H3.
What are the key properties of 5-ethylsulfonylpentan-2-one?
5-ethylsulfonylpentan-2-one has a molecular weight of 178.25 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonylpentan-2-one is sourced from PubChem (CID 61057260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).