2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid

C15H15NO2S — CID 61482179

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESCc1ccc(C)c(CSc2cc(C(=O)O)ccn2)c1
InChIInChI=1S/C15H15NO2S/c1-10-3-4-11(2)13(7-10)9-19-14-8-12(15(17)18)5-6-16-14/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyOOVMTNBBYVHJGT-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.69
Rot. Bonds4

About 2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid

2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid (PubChem CID 61482179) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
PubChem CID61482179
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESCc1ccc(C)c(CSc2cc(C(=O)O)ccn2)c1
InChIInChI=1S/C15H15NO2S/c1-10-3-4-11(2)13(7-10)9-19-14-8-12(15(17)18)5-6-16-14/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyOOVMTNBBYVHJGT-UHFFFAOYSA-N
XLogP3.69
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300693
4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554724
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61301260
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine
CID 57219210
2-(2-hydroxyethylsulfanyl)pyridine-4-carboxylic acid
CID 43409604
2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300099
2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 61301082
2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 107041022
2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid
CID 82238192
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 79772568
2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 64771602
2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 55040990

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid (CID 61482179) is 2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid is Cc1ccc(C)c(CSc2cc(C(=O)O)ccn2)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The InChIKey is OOVMTNBBYVHJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-10-3-4-11(2)13(7-10)9-19-14-8-12(15(17)18)5-6-16-14/h3-8H,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid?
2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid has a molecular weight of 273.36 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 61482179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).