1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol

C11H16BrNO3S — CID 113393969

IUPAC1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCCC(O)c1ccc(Br)cn1
InChIInChI=1S/C11H16BrNO3S/c1-2-17(15,16)7-3-4-11(14)10-6-5-9(12)8-13-10/h5-6,8,11,14H,2-4,7H2,1H3
InChIKeyZANXODDGZINYAT-UHFFFAOYSA-N
MW322.22 g/mol
LogP2.09
Rot. Bonds6

About 1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol

1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol (PubChem CID 113393969) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol
PubChem CID113393969
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Name1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCCC(O)c1ccc(Br)cn1
InChIInChI=1S/C11H16BrNO3S/c1-2-17(15,16)7-3-4-11(14)10-6-5-9(12)8-13-10/h5-6,8,11,14H,2-4,7H2,1H3
InChIKeyZANXODDGZINYAT-UHFFFAOYSA-N
XLogP2.09
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol (CID 113393969) is 1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol is CCS(=O)(=O)CCCC(O)c1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol?
The InChIKey is ZANXODDGZINYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-2-17(15,16)7-3-4-11(14)10-6-5-9(12)8-13-10/h5-6,8,11,14H,2-4,7H2,1H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol?
1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol has a molecular weight of 322.22 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol is sourced from PubChem (CID 113393969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).