2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid

C12H17NO3S — CID 112587932

IUPAC2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OCCSc1ncccc1C(=O)O
InChIInChI=1S/C12H17NO3S/c1-12(2,3)16-7-8-17-10-9(11(14)15)5-4-6-13-10/h4-6H,7-8H2,1-3H3,(H,14,15)
InChIKeyZLKQBRHLVMHPRY-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.69
Rot. Bonds5

About 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid

2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 112587932) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid
PubChem CID112587932
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OCCSc1ncccc1C(=O)O
InChIInChI=1S/C12H17NO3S/c1-12(2,3)16-7-8-17-10-9(11(14)15)5-4-6-13-10/h4-6H,7-8H2,1-3H3,(H,14,15)
InChIKeyZLKQBRHLVMHPRY-UHFFFAOYSA-N
XLogP2.69
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 43238191
2-[2-(3-methoxypropoxy)ethylsulfanyl]pyridine-3-carboxylic acid
CID 103177403
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid
CID 43240998
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-but-3-ynylsulfanylpyridine-3-carboxylic acid
CID 24691069
2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid
CID 114491383
2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 82889436
2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid
CID 63265060
2-(propyldisulfanyl)pyridine-3-carboxylic acid
CID 86193847
2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid
CID 116788531
2-(2,2,3,3-tetrafluoropropylsulfanyl)pyridine-3-carboxylic acid
CID 46398493

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid (CID 112587932) is 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid is CC(C)(C)OCCSc1ncccc1C(=O)O.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is ZLKQBRHLVMHPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-12(2,3)16-7-8-17-10-9(11(14)15)5-4-6-13-10/h4-6H,7-8H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid?
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 112587932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).