4-ethyl-4-methyl-6-(methylsulfonylmethyl)oxan-2-one

C10H18O4S — CID 155935882

IUPAC4-ethyl-4-methyl-6-(methylsulfonylmethyl)oxan-2-one
SMILESCCC1(C)CC(=O)OC(CS(C)(=O)=O)C1
InChIInChI=1S/C10H18O4S/c1-4-10(2)5-8(7-15(3,12)13)14-9(11)6-10/h8H,4-7H2,1-3H3
InChIKeyDUKXSVQVTZUZMS-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.15
Rot. Bonds3

About 4-ethyl-4-methyl-6-(methylsulfonylmethyl)oxan-2-one

4-ethyl-4-methyl-6-(methylsulfonylmethyl)oxan-2-one (PubChem CID 155935882) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-ethyl-4-methyl-6-(methylsulfonylmethyl)oxan-2-one.

Molecular Properties

Compound Name4-ethyl-4-methyl-6-(methylsulfonylmethyl)oxan-2-one
PubChem CID155935882
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name4-ethyl-4-methyl-6-(methylsulfonylmethyl)oxan-2-one
SMILESCCC1(C)CC(=O)OC(CS(C)(=O)=O)C1
InChIInChI=1S/C10H18O4S/c1-4-10(2)5-8(7-15(3,12)13)14-9(11)6-10/h8H,4-7H2,1-3H3
InChIKeyDUKXSVQVTZUZMS-UHFFFAOYSA-N
XLogP1.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-methyl-6-(methylsulfonylmethyl)oxan-2-one?
The IUPAC name of 4-ethyl-4-methyl-6-(methylsulfonylmethyl)oxan-2-one (CID 155935882) is 4-ethyl-4-methyl-6-(methylsulfonylmethyl)oxan-2-one.
What is the SMILES notation for 4-ethyl-4-methyl-6-(methylsulfonylmethyl)oxan-2-one?
The canonical SMILES for 4-ethyl-4-methyl-6-(methylsulfonylmethyl)oxan-2-one is CCC1(C)CC(=O)OC(CS(C)(=O)=O)C1.
What is the InChIKey of 4-ethyl-4-methyl-6-(methylsulfonylmethyl)oxan-2-one?
The InChIKey is DUKXSVQVTZUZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-4-10(2)5-8(7-15(3,12)13)14-9(11)6-10/h8H,4-7H2,1-3H3.
What are the key properties of 4-ethyl-4-methyl-6-(methylsulfonylmethyl)oxan-2-one?
4-ethyl-4-methyl-6-(methylsulfonylmethyl)oxan-2-one has a molecular weight of 234.32 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methyl-6-(methylsulfonylmethyl)oxan-2-one is sourced from PubChem (CID 155935882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).