1-butylsulfonylethanol

C6H14O3S — CID 57246479

IUPAC1-butylsulfonylethanol
SMILESCCCCS(=O)(=O)C(C)O
InChIInChI=1S/C6H14O3S/c1-3-4-5-10(8,9)6(2)7/h6-7H,3-5H2,1-2H3
InChIKeyLKTIYBONEUVXOH-UHFFFAOYSA-N
MW166.24 g/mol
LogP0.54
Rot. Bonds4

About 1-butylsulfonylethanol

1-butylsulfonylethanol (PubChem CID 57246479) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is 1-butylsulfonylethanol.

Molecular Properties

Compound Name1-butylsulfonylethanol
PubChem CID57246479
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Name1-butylsulfonylethanol
SMILESCCCCS(=O)(=O)C(C)O
InChIInChI=1S/C6H14O3S/c1-3-4-5-10(8,9)6(2)7/h6-7H,3-5H2,1-2H3
InChIKeyLKTIYBONEUVXOH-UHFFFAOYSA-N
XLogP0.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-chloroethyl]sulfonylbutane
CID 94036808
1-(2-hydroxyethylsulfonyl)ethanol
CID 154214581
1-propan-2-ylsulfonylhexane
CID 59079246
2-butylsulfonylbutan-1-amine
CID 64698650
3-undecylsulfonyldecan-2-ol
CID 173314818
heptane;propan-2-ol;sulfuric acid
CID 87329461
1-butan-2-ylsulfonylpentane
CID 159645630
2-octadecylsulfonylpropanoic acid
CID 22623737
2-octylsulfonylpropanoate
CID 57360053
1,1-bis(butylsulfonyl)pentane-2,3-dione
CID 87124231
1-ethylsulfonylsulfonylbutane
CID 141390802
2-butylsulfonylbutane-1,4-diol
CID 91622503

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonylethanol?
The IUPAC name of 1-butylsulfonylethanol (CID 57246479) is 1-butylsulfonylethanol.
What is the SMILES notation for 1-butylsulfonylethanol?
The canonical SMILES for 1-butylsulfonylethanol is CCCCS(=O)(=O)C(C)O.
What is the InChIKey of 1-butylsulfonylethanol?
The InChIKey is LKTIYBONEUVXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S/c1-3-4-5-10(8,9)6(2)7/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-butylsulfonylethanol?
1-butylsulfonylethanol has a molecular weight of 166.24 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonylethanol is sourced from PubChem (CID 57246479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).