3-(2-propylsulfonylethyl)oxan-4-one

C10H18O4S — CID 106727100

IUPAC3-(2-propylsulfonylethyl)oxan-4-one
SMILESCCCS(=O)(=O)CCC1COCCC1=O
InChIInChI=1S/C10H18O4S/c1-2-6-15(12,13)7-4-9-8-14-5-3-10(9)11/h9H,2-8H2,1H3
InChIKeyLPEOAAQGCDLTQX-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.81
Rot. Bonds5

About 3-(2-propylsulfonylethyl)oxan-4-one

3-(2-propylsulfonylethyl)oxan-4-one (PubChem CID 106727100) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-(2-propylsulfonylethyl)oxan-4-one.

Molecular Properties

Compound Name3-(2-propylsulfonylethyl)oxan-4-one
PubChem CID106727100
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name3-(2-propylsulfonylethyl)oxan-4-one
SMILESCCCS(=O)(=O)CCC1COCCC1=O
InChIInChI=1S/C10H18O4S/c1-2-6-15(12,13)7-4-9-8-14-5-3-10(9)11/h9H,2-8H2,1H3
InChIKeyLPEOAAQGCDLTQX-UHFFFAOYSA-N
XLogP0.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-propylsulfonylethyl)cyclopentan-1-one
CID 79575849
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one
CID 103058077
3-(3-methylbut-3-enyl)oxan-4-one
CID 106468752
4-(2-propylsulfonylethyl)thiolan-3-one
CID 106727081
3-[(4-ethylpiperidin-1-yl)methyl]oxan-4-one
CID 103057909
3-[[butyl(ethyl)amino]methyl]oxan-4-one
CID 103057614
2-(2-butylsulfonylethyl)cyclopentan-1-one
CID 79576845
3-[(dimethylamino)methyl]oxan-4-one
CID 15050158
3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one
CID 103057762
3-[[2-ethoxyethyl(ethyl)amino]methyl]oxan-4-one
CID 103058008
3-(thiomorpholin-4-ylmethyl)oxan-4-one
CID 103057646
3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one
CID 106468906

Frequently Asked Questions

What is the IUPAC name of 3-(2-propylsulfonylethyl)oxan-4-one?
The IUPAC name of 3-(2-propylsulfonylethyl)oxan-4-one (CID 106727100) is 3-(2-propylsulfonylethyl)oxan-4-one.
What is the SMILES notation for 3-(2-propylsulfonylethyl)oxan-4-one?
The canonical SMILES for 3-(2-propylsulfonylethyl)oxan-4-one is CCCS(=O)(=O)CCC1COCCC1=O.
What is the InChIKey of 3-(2-propylsulfonylethyl)oxan-4-one?
The InChIKey is LPEOAAQGCDLTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-2-6-15(12,13)7-4-9-8-14-5-3-10(9)11/h9H,2-8H2,1H3.
What are the key properties of 3-(2-propylsulfonylethyl)oxan-4-one?
3-(2-propylsulfonylethyl)oxan-4-one has a molecular weight of 234.32 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propylsulfonylethyl)oxan-4-one is sourced from PubChem (CID 106727100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).