1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol

C10H14BrNO3S — CID 115833451

IUPAC1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol
SMILESCC(C(O)Cc1cncc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C10H14BrNO3S/c1-7(16(2,14)15)10(13)4-8-3-9(11)6-12-5-8/h3,5-7,10,13H,4H2,1-2H3
InChIKeyKKJLBMKCNDJNEV-UHFFFAOYSA-N
MW308.20 g/mol
LogP1.18
Rot. Bonds4

About 1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol

1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol (PubChem CID 115833451) has the molecular formula C10H14BrNO3S and a molecular weight of 308.20 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol
PubChem CID115833451
Molecular FormulaC10H14BrNO3S
Molecular Weight308.20 g/mol
Exact Mass306.99
IUPAC Name1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol
SMILESCC(C(O)Cc1cncc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C10H14BrNO3S/c1-7(16(2,14)15)10(13)4-8-3-9(11)6-12-5-8/h3,5-7,10,13H,4H2,1-2H3
InChIKeyKKJLBMKCNDJNEV-UHFFFAOYSA-N
XLogP1.18
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol
CID 104800369
(2R)-3-(5-bromo-3-pyridinyl)-2-hydroxypropanoic acid
CID 124595657
2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 104797411
2-[(5-bromo-3-pyridinyl)methyl]-3-methylbutan-1-ol
CID 104813158
2-(5-bromo-3-pyridinyl)-1-(4-propan-2-ylcyclohexyl)ethanol
CID 104800225
1-(5-bromo-3-pyridinyl)propan-2-ylhydrazine
CID 105201192
3-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol
CID 104800052
N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide
CID 59534656
1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one
CID 103455295
2-(5-bromo-3-pyridinyl)-1-(4-methylphenyl)ethanol
CID 113454601
1-(5-bromo-3-pyridinyl)-3-(4-methylphenyl)propan-2-ol
CID 104799991
3-(5-bromo-3-pyridinyl)-N,2-dimethylpropan-1-amine
CID 104810425

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol (CID 115833451) is 1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol is CC(C(O)Cc1cncc(Br)c1)S(C)(=O)=O.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol?
The InChIKey is KKJLBMKCNDJNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO3S/c1-7(16(2,14)15)10(13)4-8-3-9(11)6-12-5-8/h3,5-7,10,13H,4H2,1-2H3.
What are the key properties of 1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol?
1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol has a molecular weight of 308.20 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol is sourced from PubChem (CID 115833451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).