2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid

C12H17NO3S — CID 114491383

IUPAC2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid
SMILESCC(C)C(C)(O)CSc1ncccc1C(=O)O
InChIInChI=1S/C12H17NO3S/c1-8(2)12(3,16)7-17-10-9(11(14)15)5-4-6-13-10/h4-6,8,16H,7H2,1-3H3,(H,14,15)
InChIKeyTYVNYDBLZQZNRL-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.28
Rot. Bonds5

About 2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid

2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 114491383) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid
PubChem CID114491383
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid
SMILESCC(C)C(C)(O)CSc1ncccc1C(=O)O
InChIInChI=1S/C12H17NO3S/c1-8(2)12(3,16)7-17-10-9(11(14)15)5-4-6-13-10/h4-6,8,16H,7H2,1-3H3,(H,14,15)
InChIKeyTYVNYDBLZQZNRL-UHFFFAOYSA-N
XLogP2.28
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
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2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
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2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid (CID 114491383) is 2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid is CC(C)C(C)(O)CSc1ncccc1C(=O)O.
What is the InChIKey of 2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is TYVNYDBLZQZNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8(2)12(3,16)7-17-10-9(11(14)15)5-4-6-13-10/h4-6,8,16H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid?
2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 114491383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).