1-(3-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol

C11H16BrNO3S — CID 113398312

IUPAC1-(3-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCCC(O)c1ncccc1Br
InChIInChI=1S/C11H16BrNO3S/c1-2-17(15,16)8-4-6-10(14)11-9(12)5-3-7-13-11/h3,5,7,10,14H,2,4,6,8H2,1H3
InChIKeyLCCRWPVCIRCGQA-UHFFFAOYSA-N
MW322.22 g/mol
LogP2.09
Rot. Bonds6

About 1-(3-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol

1-(3-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol (PubChem CID 113398312) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(3-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol
PubChem CID113398312
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Name1-(3-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCCC(O)c1ncccc1Br
InChIInChI=1S/C11H16BrNO3S/c1-2-17(15,16)8-4-6-10(14)11-9(12)5-3-7-13-11/h3,5,7,10,14H,2,4,6,8H2,1H3
InChIKeyLCCRWPVCIRCGQA-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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Related Compounds

(1R)-1-(3-bromo-2-pyridinyl)-2-(ethylamino)ethanol
CID 99981108
1-(3-bromo-2-pyridinyl)-2-(ethylamino)ethanol
CID 102567815
4-ethylsulfonyl-1-pyridin-3-ylbutan-1-ol
CID 65098166
1-(3-bromo-2-pyridinyl)-3-methylsulfonylpropan-1-amine
CID 114982995
1-(5-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol
CID 113393969
4-ethylsulfonyl-N-methyl-1-(3-methyl-2-pyridinyl)butan-1-amine
CID 65095905
4-ethylsulfonyl-1-pyrimidin-4-ylbutan-1-ol
CID 65095491
4-ethylsulfonyl-1-(3-methyl-2-pyridinyl)-N-propylbutan-1-amine
CID 65095907
1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 114982999
(1S)-1-(3-bromo-2-pyridinyl)butan-1-amine
CID 103694350
1-(3-bromo-2-pyridinyl)propan-1-amine
CID 112693253
2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol
CID 66039051

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol?
The IUPAC name of 1-(3-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol (CID 113398312) is 1-(3-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(3-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol?
The canonical SMILES for 1-(3-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol is CCS(=O)(=O)CCCC(O)c1ncccc1Br.
What is the InChIKey of 1-(3-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol?
The InChIKey is LCCRWPVCIRCGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-2-17(15,16)8-4-6-10(14)11-9(12)5-3-7-13-11/h3,5,7,10,14H,2,4,6,8H2,1H3.
What are the key properties of 1-(3-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol?
1-(3-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-(3-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol is sourced from PubChem (CID 113398312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).