1,1-diethoxy-5-ethylsulfonylpentan-2-ol

C11H24O5S — CID 79496155

IUPAC1,1-diethoxy-5-ethylsulfonylpentan-2-ol
SMILESCCOC(OCC)C(O)CCCS(=O)(=O)CC
InChIInChI=1S/C11H24O5S/c1-4-15-11(16-5-2)10(12)8-7-9-17(13,14)6-3/h10-12H,4-9H2,1-3H3
InChIKeyAFRAJPKIMQNMKY-UHFFFAOYSA-N
MW268.37 g/mol
LogP0.96
Rot. Bonds10

About 1,1-diethoxy-5-ethylsulfonylpentan-2-ol

1,1-diethoxy-5-ethylsulfonylpentan-2-ol (PubChem CID 79496155) has the molecular formula C11H24O5S and a molecular weight of 268.37 g/mol. Its IUPAC name is 1,1-diethoxy-5-ethylsulfonylpentan-2-ol.

Molecular Properties

Compound Name1,1-diethoxy-5-ethylsulfonylpentan-2-ol
PubChem CID79496155
Molecular FormulaC11H24O5S
Molecular Weight268.37 g/mol
Exact Mass268.13
IUPAC Name1,1-diethoxy-5-ethylsulfonylpentan-2-ol
SMILESCCOC(OCC)C(O)CCCS(=O)(=O)CC
InChIInChI=1S/C11H24O5S/c1-4-15-11(16-5-2)10(12)8-7-9-17(13,14)6-3/h10-12H,4-9H2,1-3H3
InChIKeyAFRAJPKIMQNMKY-UHFFFAOYSA-N
XLogP0.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-5-ethylsulfonylpentan-2-ol?
The IUPAC name of 1,1-diethoxy-5-ethylsulfonylpentan-2-ol (CID 79496155) is 1,1-diethoxy-5-ethylsulfonylpentan-2-ol.
What is the SMILES notation for 1,1-diethoxy-5-ethylsulfonylpentan-2-ol?
The canonical SMILES for 1,1-diethoxy-5-ethylsulfonylpentan-2-ol is CCOC(OCC)C(O)CCCS(=O)(=O)CC.
What is the InChIKey of 1,1-diethoxy-5-ethylsulfonylpentan-2-ol?
The InChIKey is AFRAJPKIMQNMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O5S/c1-4-15-11(16-5-2)10(12)8-7-9-17(13,14)6-3/h10-12H,4-9H2,1-3H3.
What are the key properties of 1,1-diethoxy-5-ethylsulfonylpentan-2-ol?
1,1-diethoxy-5-ethylsulfonylpentan-2-ol has a molecular weight of 268.37 g/mol, XLogP of 0.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-5-ethylsulfonylpentan-2-ol is sourced from PubChem (CID 79496155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).