2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid

C12H17NO2S — CID 107747359

IUPAC2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid
SMILESCCC(C)CSc1cc(C(=O)O)cc(C)n1
InChIInChI=1S/C12H17NO2S/c1-4-8(2)7-16-11-6-10(12(14)15)5-9(3)13-11/h5-6,8H,4,7H2,1-3H3,(H,14,15)
InChIKeyLMDGMAACPZNUOL-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.23
Rot. Bonds5

About 2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid

2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid (PubChem CID 107747359) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid
PubChem CID107747359
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid
SMILESCCC(C)CSc1cc(C(=O)O)cc(C)n1
InChIInChI=1S/C12H17NO2S/c1-4-8(2)7-16-11-6-10(12(14)15)5-9(3)13-11/h5-6,8H,4,7H2,1-3H3,(H,14,15)
InChIKeyLMDGMAACPZNUOL-UHFFFAOYSA-N
XLogP3.23
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-(2-methylpropylsulfanyl)pyridine-4-carboxylic acid
CID 43166634
4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
2-methyl-6-(2-methylpropyl)pyridine-4-carboxylic acid
CID 57437203
2-(difluoromethyl)-6-methylpyridine-4-carboxylic acid
CID 118854402
3-(2,6-dimethylpyrimidin-4-yl)sulfanyl-2-methylpropan-1-ol
CID 66103304
2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 102924432
1-[6-(2-methylbutylsulfanyl)-3-pyridinyl]ethanone
CID 107750473
4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid
CID 81053869
5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid
CID 107747337
5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid
CID 107747326
propan-2-yl 2-methyl-6-pentan-3-ylpyridine-4-carboxylate
CID 67027192
2-methyl-6-(2-methylbutylsulfanyl)pyridin-3-amine
CID 107747992

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid (CID 107747359) is 2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid is CCC(C)CSc1cc(C(=O)O)cc(C)n1.
What is the InChIKey of 2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid?
The InChIKey is LMDGMAACPZNUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-4-8(2)7-16-11-6-10(12(14)15)5-9(3)13-11/h5-6,8H,4,7H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid?
2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid has a molecular weight of 239.34 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 107747359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).