6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid

C14H13NO3S — CID 106903462

IUPAC6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESCOc1ccc(SCc2cccc(C(=O)O)n2)cc1
InChIInChI=1S/C14H13NO3S/c1-18-11-5-7-12(8-6-11)19-9-10-3-2-4-13(15-10)14(16)17/h2-8H,9H2,1H3,(H,16,17)
InChIKeyGRMVGNDPQNZFPL-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.08
Rot. Bonds5

About 6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid

6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid (PubChem CID 106903462) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid
PubChem CID106903462
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid
SMILESCOc1ccc(SCc2cccc(C(=O)O)n2)cc1
InChIInChI=1S/C14H13NO3S/c1-18-11-5-7-12(8-6-11)19-9-10-3-2-4-13(15-10)14(16)17/h2-8H,9H2,1H3,(H,16,17)
InChIKeyGRMVGNDPQNZFPL-UHFFFAOYSA-N
XLogP3.08
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]pyridine-2-carboxylic acid
CID 106904831
6-[(4-methoxyphenyl)sulfanylmethyl]-N-propylpyridin-2-amine
CID 79239390
6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903513
6-[(2,4-dimethoxyanilino)methyl]pyridine-2-carboxylic acid
CID 106904347
6-[(2-amino-5-methoxyphenyl)sulfanylmethyl]pyridine-2-carbohydrazide
CID 106909719
6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903489
6-(1,3-thiazol-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 106903496
6-[(5-methoxyindol-1-yl)methyl]pyridine-2-carboxylic acid
CID 106903651
6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 107770120
6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid
CID 106903570
6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid
CID 106903815
6-[[1-(3-methoxyphenyl)ethyl-methylamino]methyl]pyridine-2-carboxylic acid
CID 91762891

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid (CID 106903462) is 6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid is COc1ccc(SCc2cccc(C(=O)O)n2)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
The InChIKey is GRMVGNDPQNZFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-18-11-5-7-12(8-6-11)19-9-10-3-2-4-13(15-10)14(16)17/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of 6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid?
6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106903462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).