2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid

C11H15NO2S — CID 62701421

IUPAC2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(SC(C)(C)C)n1
InChIInChI=1S/C11H15NO2S/c1-7-5-6-8(10(13)14)9(12-7)15-11(2,3)4/h5-6H,1-4H3,(H,13,14)
InChIKeyIZZUYGIMHWMSBS-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.98
Rot. Bonds2

About 2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid

2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid (PubChem CID 62701421) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid
PubChem CID62701421
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(SC(C)(C)C)n1
InChIInChI=1S/C11H15NO2S/c1-7-5-6-8(10(13)14)9(12-7)15-11(2,3)4/h5-6H,1-4H3,(H,13,14)
InChIKeyIZZUYGIMHWMSBS-UHFFFAOYSA-N
XLogP2.98
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(carboxymethylsulfanyl)-6-methylpyridine-3-carboxylic acid
CID 15732980
6-methyl-2-(2-methylpropylsulfanyl)pyridine-3-carboxylic acid
CID 62701108
6-methyl-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid
CID 62701272
2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid
CID 107063650
6-methyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid
CID 62702619
6-methyl-2-(4-methylsulfonylphenyl)sulfanylpyridine-3-carboxylic acid
CID 63238601
2-acetyl-6-methylpyridine-3-carboxylic acid
CID 18320650
4-tert-butylsulfanyl-2-methylbenzoic acid
CID 81293487
4-tert-butylsulfanylphthalic acid
CID 59058010
6-methyl-2-nitrosopyridine-3-carboxylic acid
CID 88758213
2-methoxy-6-methylpyridine-3-carboxylic acid
CID 22494228
2-(iodomethyl)-6-methylpyridine-3-carboxylic acid
CID 89343867

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid (CID 62701421) is 2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(SC(C)(C)C)n1.
What is the InChIKey of 2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid?
The InChIKey is IZZUYGIMHWMSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-7-5-6-8(10(13)14)9(12-7)15-11(2,3)4/h5-6H,1-4H3,(H,13,14).
What are the key properties of 2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid?
2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid has a molecular weight of 225.31 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 62701421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).