4-ethoxy-2-methyl-1-methylsulfonylbutane

C8H18O3S — CID 129313283

IUPAC4-ethoxy-2-methyl-1-methylsulfonylbutane
SMILESCCOCCC(C)CS(C)(=O)=O
InChIInChI=1S/C8H18O3S/c1-4-11-6-5-8(2)7-12(3,9)10/h8H,4-7H2,1-3H3
InChIKeyKLFCUMDAUOFIDS-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.09
Rot. Bonds6

About 4-ethoxy-2-methyl-1-methylsulfonylbutane

4-ethoxy-2-methyl-1-methylsulfonylbutane (PubChem CID 129313283) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is 4-ethoxy-2-methyl-1-methylsulfonylbutane.

Molecular Properties

Compound Name4-ethoxy-2-methyl-1-methylsulfonylbutane
PubChem CID129313283
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Name4-ethoxy-2-methyl-1-methylsulfonylbutane
SMILESCCOCCC(C)CS(C)(=O)=O
InChIInChI=1S/C8H18O3S/c1-4-11-6-5-8(2)7-12(3,9)10/h8H,4-7H2,1-3H3
InChIKeyKLFCUMDAUOFIDS-UHFFFAOYSA-N
XLogP1.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethoxy-2-methyl-1-methylsulfonylbutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-methyl-1-methylsulfonylbutane?
The IUPAC name of 4-ethoxy-2-methyl-1-methylsulfonylbutane (CID 129313283) is 4-ethoxy-2-methyl-1-methylsulfonylbutane.
What is the SMILES notation for 4-ethoxy-2-methyl-1-methylsulfonylbutane?
The canonical SMILES for 4-ethoxy-2-methyl-1-methylsulfonylbutane is CCOCCC(C)CS(C)(=O)=O.
What is the InChIKey of 4-ethoxy-2-methyl-1-methylsulfonylbutane?
The InChIKey is KLFCUMDAUOFIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-4-11-6-5-8(2)7-12(3,9)10/h8H,4-7H2,1-3H3.
What are the key properties of 4-ethoxy-2-methyl-1-methylsulfonylbutane?
4-ethoxy-2-methyl-1-methylsulfonylbutane has a molecular weight of 194.30 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-methyl-1-methylsulfonylbutane is sourced from PubChem (CID 129313283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).