1,1-diethoxy-2-methylsulfonylethane

C7H16O4S — CID 64635249

IUPAC1,1-diethoxy-2-methylsulfonylethane
SMILESCCOC(CS(C)(=O)=O)OCC
InChIInChI=1S/C7H16O4S/c1-4-10-7(11-5-2)6-12(3,8)9/h7H,4-6H2,1-3H3
InChIKeyJYIFXWJJPGVAOD-UHFFFAOYSA-N
MW196.27 g/mol
LogP0.43
Rot. Bonds6

About 1,1-diethoxy-2-methylsulfonylethane

1,1-diethoxy-2-methylsulfonylethane (PubChem CID 64635249) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is 1,1-diethoxy-2-methylsulfonylethane.

Molecular Properties

Compound Name1,1-diethoxy-2-methylsulfonylethane
PubChem CID64635249
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Name1,1-diethoxy-2-methylsulfonylethane
SMILESCCOC(CS(C)(=O)=O)OCC
InChIInChI=1S/C7H16O4S/c1-4-10-7(11-5-2)6-12(3,8)9/h7H,4-6H2,1-3H3
InChIKeyJYIFXWJJPGVAOD-UHFFFAOYSA-N
XLogP0.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2-methylsulfonylethane?
The IUPAC name of 1,1-diethoxy-2-methylsulfonylethane (CID 64635249) is 1,1-diethoxy-2-methylsulfonylethane.
What is the SMILES notation for 1,1-diethoxy-2-methylsulfonylethane?
The canonical SMILES for 1,1-diethoxy-2-methylsulfonylethane is CCOC(CS(C)(=O)=O)OCC.
What is the InChIKey of 1,1-diethoxy-2-methylsulfonylethane?
The InChIKey is JYIFXWJJPGVAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S/c1-4-10-7(11-5-2)6-12(3,8)9/h7H,4-6H2,1-3H3.
What are the key properties of 1,1-diethoxy-2-methylsulfonylethane?
1,1-diethoxy-2-methylsulfonylethane has a molecular weight of 196.27 g/mol, XLogP of 0.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-2-methylsulfonylethane is sourced from PubChem (CID 64635249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).