1-(3,4-diethylphenyl)-2-methylsulfonylethanol

C13H20O3S — CID 113319164

IUPAC1-(3,4-diethylphenyl)-2-methylsulfonylethanol
SMILESCCc1ccc(C(O)CS(C)(=O)=O)cc1CC
InChIInChI=1S/C13H20O3S/c1-4-10-6-7-12(8-11(10)5-2)13(14)9-17(3,15)16/h6-8,13-14H,4-5,9H2,1-3H3
InChIKeyAHJXLYTUDLUEFV-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.89
Rot. Bonds5

About 1-(3,4-diethylphenyl)-2-methylsulfonylethanol

1-(3,4-diethylphenyl)-2-methylsulfonylethanol (PubChem CID 113319164) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(3,4-diethylphenyl)-2-methylsulfonylethanol.

Molecular Properties

Compound Name1-(3,4-diethylphenyl)-2-methylsulfonylethanol
PubChem CID113319164
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name1-(3,4-diethylphenyl)-2-methylsulfonylethanol
SMILESCCc1ccc(C(O)CS(C)(=O)=O)cc1CC
InChIInChI=1S/C13H20O3S/c1-4-10-6-7-12(8-11(10)5-2)13(14)9-17(3,15)16/h6-8,13-14H,4-5,9H2,1-3H3
InChIKeyAHJXLYTUDLUEFV-UHFFFAOYSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-diethylphenyl)-2-methylsulfonylethanol 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 1-(3,4-diethylphenyl)-2-methylsulfonylethanol?
The IUPAC name of 1-(3,4-diethylphenyl)-2-methylsulfonylethanol (CID 113319164) is 1-(3,4-diethylphenyl)-2-methylsulfonylethanol.
What is the SMILES notation for 1-(3,4-diethylphenyl)-2-methylsulfonylethanol?
The canonical SMILES for 1-(3,4-diethylphenyl)-2-methylsulfonylethanol is CCc1ccc(C(O)CS(C)(=O)=O)cc1CC.
What is the InChIKey of 1-(3,4-diethylphenyl)-2-methylsulfonylethanol?
The InChIKey is AHJXLYTUDLUEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-4-10-6-7-12(8-11(10)5-2)13(14)9-17(3,15)16/h6-8,13-14H,4-5,9H2,1-3H3.
What are the key properties of 1-(3,4-diethylphenyl)-2-methylsulfonylethanol?
1-(3,4-diethylphenyl)-2-methylsulfonylethanol has a molecular weight of 256.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethylphenyl)-2-methylsulfonylethanol is sourced from PubChem (CID 113319164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).