1-(2-methoxyethoxy)-6-methylsulfonylhexan-3-one

C10H20O5S — CID 102927338

IUPAC1-(2-methoxyethoxy)-6-methylsulfonylhexan-3-one
SMILESCOCCOCCC(=O)CCCS(C)(=O)=O
InChIInChI=1S/C10H20O5S/c1-14-7-8-15-6-5-10(11)4-3-9-16(2,12)13/h3-9H2,1-2H3
InChIKeyXMUHDXNPHPMNHD-UHFFFAOYSA-N
MW252.33 g/mol
LogP0.43
Rot. Bonds10

About 1-(2-methoxyethoxy)-6-methylsulfonylhexan-3-one

1-(2-methoxyethoxy)-6-methylsulfonylhexan-3-one (PubChem CID 102927338) has the molecular formula C10H20O5S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-(2-methoxyethoxy)-6-methylsulfonylhexan-3-one.

Molecular Properties

Compound Name1-(2-methoxyethoxy)-6-methylsulfonylhexan-3-one
PubChem CID102927338
Molecular FormulaC10H20O5S
Molecular Weight252.33 g/mol
Exact Mass252.10
IUPAC Name1-(2-methoxyethoxy)-6-methylsulfonylhexan-3-one
SMILESCOCCOCCC(=O)CCCS(C)(=O)=O
InChIInChI=1S/C10H20O5S/c1-14-7-8-15-6-5-10(11)4-3-9-16(2,12)13/h3-9H2,1-2H3
InChIKeyXMUHDXNPHPMNHD-UHFFFAOYSA-N
XLogP0.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethoxy)-6-methylsulfonylhexan-3-one?
The IUPAC name of 1-(2-methoxyethoxy)-6-methylsulfonylhexan-3-one (CID 102927338) is 1-(2-methoxyethoxy)-6-methylsulfonylhexan-3-one.
What is the SMILES notation for 1-(2-methoxyethoxy)-6-methylsulfonylhexan-3-one?
The canonical SMILES for 1-(2-methoxyethoxy)-6-methylsulfonylhexan-3-one is COCCOCCC(=O)CCCS(C)(=O)=O.
What is the InChIKey of 1-(2-methoxyethoxy)-6-methylsulfonylhexan-3-one?
The InChIKey is XMUHDXNPHPMNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5S/c1-14-7-8-15-6-5-10(11)4-3-9-16(2,12)13/h3-9H2,1-2H3.
What are the key properties of 1-(2-methoxyethoxy)-6-methylsulfonylhexan-3-one?
1-(2-methoxyethoxy)-6-methylsulfonylhexan-3-one has a molecular weight of 252.33 g/mol, XLogP of 0.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethoxy)-6-methylsulfonylhexan-3-one is sourced from PubChem (CID 102927338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).