6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid

C11H15NO3S — CID 107770120

IUPAC6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
SMILESCC(O)C(C)SCc1cccc(C(=O)O)n1
InChIInChI=1S/C11H15NO3S/c1-7(13)8(2)16-6-9-4-3-5-10(12-9)11(14)15/h3-5,7-8,13H,6H2,1-2H3,(H,14,15)
InChIKeyQZXMYPCJWCLLEP-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.78
Rot. Bonds5

About 6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid

6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid (PubChem CID 107770120) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
PubChem CID107770120
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
SMILESCC(O)C(C)SCc1cccc(C(=O)O)n1
InChIInChI=1S/C11H15NO3S/c1-7(13)8(2)16-6-9-4-3-5-10(12-9)11(14)15/h3-5,7-8,13H,6H2,1-2H3,(H,14,15)
InChIKeyQZXMYPCJWCLLEP-UHFFFAOYSA-N
XLogP1.78
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-amino-2-pyridinyl)methylsulfanyl]butan-2-ol
CID 107771933
6-(2-hydroxypropyl)pyridine-2-carboxylic acid
CID 122637031
6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid
CID 106903570
6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903489
6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid
CID 106904745
6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903462
6-(hydroxymethyl)pyridine-2-carboxylic acid;hydrochloride
CID 146675255
6-(fluoromethyl)pyridine-2-carboxylic acid;iridium
CID 58621414
ethane;6-(methylaminomethyl)pyridine-2-carboxylic acid
CID 166148097
6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903513
6-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]pyridine-2-carboxylic acid
CID 106904538
6-[(2-ethoxypropylamino)methyl]pyridine-2-carboxylic acid
CID 106904972

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid (CID 107770120) is 6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid is CC(O)C(C)SCc1cccc(C(=O)O)n1.
What is the InChIKey of 6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid?
The InChIKey is QZXMYPCJWCLLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7(13)8(2)16-6-9-4-3-5-10(12-9)11(14)15/h3-5,7-8,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid?
6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid has a molecular weight of 241.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 107770120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).