4-ethoxy-1-methylsulfonylpentan-3-one

C8H16O4S — CID 64540465

IUPAC4-ethoxy-1-methylsulfonylpentan-3-one
SMILESCCOC(C)C(=O)CCS(C)(=O)=O
InChIInChI=1S/C8H16O4S/c1-4-12-7(2)8(9)5-6-13(3,10)11/h7H,4-6H2,1-3H3
InChIKeyQZLHHEGXIOQISG-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.42
Rot. Bonds6

About 4-ethoxy-1-methylsulfonylpentan-3-one

4-ethoxy-1-methylsulfonylpentan-3-one (PubChem CID 64540465) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 4-ethoxy-1-methylsulfonylpentan-3-one.

Molecular Properties

Compound Name4-ethoxy-1-methylsulfonylpentan-3-one
PubChem CID64540465
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name4-ethoxy-1-methylsulfonylpentan-3-one
SMILESCCOC(C)C(=O)CCS(C)(=O)=O
InChIInChI=1S/C8H16O4S/c1-4-12-7(2)8(9)5-6-13(3,10)11/h7H,4-6H2,1-3H3
InChIKeyQZLHHEGXIOQISG-UHFFFAOYSA-N
XLogP0.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(Propan-2-yloxymethylsulfonyl)propoxy]butan-2-one
CID 170450749
1-Methoxy-5-methylsulfonylpentan-2-one
CID 62319821
5-Ethylsulfonyl-1-methoxypentan-2-one
CID 62319823
1-Methoxy-4-methylsulfonylbutan-2-one
CID 62620082
4-Methylsulfonyl-1-propoxybutan-2-one
CID 62621762
1-Methoxy-6-methylsulfonylhexan-2-one
CID 63191671
5-Methylsulfonyl-1-propoxypentan-2-one
CID 63192566
2-Ethoxy-6-methylsulfonylhexan-3-one
CID 64539032
2-Ethoxy-6-ethylsulfonylhexan-3-one
CID 65097704
5-Ethylsulfonyl-1-propoxypentan-2-one
CID 65097748
1-Ethoxy-4-methylsulfonylbutan-2-one
CID 65668013
1-Ethoxy-5-methylsulfonylpentan-2-one
CID 65668237

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-methylsulfonylpentan-3-one?
The IUPAC name of 4-ethoxy-1-methylsulfonylpentan-3-one (CID 64540465) is 4-ethoxy-1-methylsulfonylpentan-3-one.
What is the SMILES notation for 4-ethoxy-1-methylsulfonylpentan-3-one?
The canonical SMILES for 4-ethoxy-1-methylsulfonylpentan-3-one is CCOC(C)C(=O)CCS(C)(=O)=O.
What is the InChIKey of 4-ethoxy-1-methylsulfonylpentan-3-one?
The InChIKey is QZLHHEGXIOQISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-4-12-7(2)8(9)5-6-13(3,10)11/h7H,4-6H2,1-3H3.
What are the key properties of 4-ethoxy-1-methylsulfonylpentan-3-one?
4-ethoxy-1-methylsulfonylpentan-3-one has a molecular weight of 208.28 g/mol, XLogP of 0.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-methylsulfonylpentan-3-one is sourced from PubChem (CID 64540465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).