3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid

C11H15NO3S — CID 66104771

IUPAC3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESCC(CO)CSCc1cccnc1C(=O)O
InChIInChI=1S/C11H15NO3S/c1-8(5-13)6-16-7-9-3-2-4-12-10(9)11(14)15/h2-4,8,13H,5-7H2,1H3,(H,14,15)
InChIKeySQYXHRFXSIAIFU-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.64
Rot. Bonds6

About 3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid

3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid (PubChem CID 66104771) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid
PubChem CID66104771
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESCC(CO)CSCc1cccnc1C(=O)O
InChIInChI=1S/C11H15NO3S/c1-8(5-13)6-16-7-9-3-2-4-12-10(9)11(14)15/h2-4,8,13H,5-7H2,1H3,(H,14,15)
InChIKeySQYXHRFXSIAIFU-UHFFFAOYSA-N
XLogP1.64
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxyethylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63098781
3-[(5-aminoquinolin-8-yl)methylsulfanyl]-2-methylpropan-1-ol
CID 66104423
3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid
CID 63098284
3-(furan-2-ylmethylsulfanylmethyl)pyridine-2-carboxylic acid
CID 55182251
acetic acid;3-ethylpyridine-2-carboxylic acid
CID 118035690
3-(pyrazin-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63381907
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106926190
5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid
CID 66104988
3-(methylsulfonylmethyl)pyridine-2-carboxylic acid
CID 153267401
3-(4-methylpentan-2-yloxymethyl)pyridine-2-carboxylic acid
CID 55181278
3-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 63099818
2-methyl-3-(quinolin-6-ylmethylsulfanyl)propan-1-ol
CID 66105584

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid (CID 66104771) is 3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid is CC(CO)CSCc1cccnc1C(=O)O.
What is the InChIKey of 3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The InChIKey is SQYXHRFXSIAIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-8(5-13)6-16-7-9-3-2-4-12-10(9)11(14)15/h2-4,8,13H,5-7H2,1H3,(H,14,15).
What are the key properties of 3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid?
3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid has a molecular weight of 241.31 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 66104771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).