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

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Related Compounds

1-(3,4-diethylphenyl)propan-1-ol
CID 115482676
1-(3,4-diethylphenyl)-2-methylsulfonylethanamine
CID 113319059
1-(3,4-diethylphenyl)-2-methylsulfonylpropan-1-ol
CID 104521255
3-(1-hydroxy-2-methylsulfonylethyl)phenol
CID 115029574
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethanol
CID 55110743
2-methylsulfonyl-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanol
CID 116525905
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
2-(3,4-dichlorophenyl)-1-(3,4-diethylphenyl)ethanol
CID 115482625
1-(6-methyl-3-pyridinyl)-2-methylsulfonylethanol
CID 115609857
1-[4-(difluoromethoxy)phenyl]-2-methylsulfonylethanol
CID 166194503
(3,4-diethylphenyl)-(2,2,3,3-tetramethylcyclopropyl)methanol
CID 115482596
1-(3-cyclobutylphenyl)-2-methylsulfonylethanol
CID 115839105

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).