2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol

C13H20O3S — CID 115821895

IUPAC2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol
SMILESCCC(CC)C(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20O3S/c1-4-10(5-2)13(14)11-6-8-12(9-7-11)17(3,15)16/h6-10,13-14H,4-5H2,1-3H3
InChIKeyONFCTDGWBWDUKL-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.56
Rot. Bonds5

About 2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol

2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol (PubChem CID 115821895) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol.

Molecular Properties

Compound Name2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol
PubChem CID115821895
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol
SMILESCCC(CC)C(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20O3S/c1-4-10(5-2)13(14)11-6-8-12(9-7-11)17(3,15)16/h6-10,13-14H,4-5H2,1-3H3
InChIKeyONFCTDGWBWDUKL-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-3-fluoro-2-methyl-1-(4-methylsulfonylphenyl)propan-1-ol
CID 59667462
(1R,2S)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol
CID 12936087
(2S)-2-amino-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 69143338
2-ethyl-1-(4-propan-2-ylphenyl)butan-1-ol
CID 61082952
(1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane
CID 162082008
amino-(4-methylsulfonylphenyl)methanol
CID 116939660
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
chloro-(4-methylsulfonylphenyl)methanol
CID 172793429
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
(2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid
CID 67747060
(3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid
CID 171777382

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol?
The IUPAC name of 2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol (CID 115821895) is 2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol.
What is the SMILES notation for 2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol?
The canonical SMILES for 2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol is CCC(CC)C(O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol?
The InChIKey is ONFCTDGWBWDUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-4-10(5-2)13(14)11-6-8-12(9-7-11)17(3,15)16/h6-10,13-14H,4-5H2,1-3H3.
What are the key properties of 2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol?
2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol has a molecular weight of 256.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol is sourced from PubChem (CID 115821895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).