6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid

C13H9F2NO2S — CID 114929992

IUPAC6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCc2c(F)cccc2F)nc1
InChIInChI=1S/C13H9F2NO2S/c14-10-2-1-3-11(15)9(10)7-19-12-5-4-8(6-16-12)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyUYLXBVXSTIKERU-UHFFFAOYSA-N
MW281.28 g/mol
LogP3.35
Rot. Bonds4

About 6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid

6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 114929992) has the molecular formula C13H9F2NO2S and a molecular weight of 281.28 g/mol. Its IUPAC name is 6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID114929992
Molecular FormulaC13H9F2NO2S
Molecular Weight281.28 g/mol
Exact Mass281.03
IUPAC Name6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCc2c(F)cccc2F)nc1
InChIInChI=1S/C13H9F2NO2S/c14-10-2-1-3-11(15)9(10)7-19-12-5-4-8(6-16-12)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyUYLXBVXSTIKERU-UHFFFAOYSA-N
XLogP3.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6,6'-Dithiodinicotinic acid
CID 85040
2-(Propylthio)nicotinic acid
CID 2774526
2-[(4-Chlorophenyl)sulfanyl]pyridine-3-carboxylic acid
CID 725043
2-(Pentylthio)nicotinic acid
CID 2774528
2-{[(3-Bromophenyl)methyl]sulfanyl}pyridine-3-carboxylic acid
CID 4249714
2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
3-Carboxy-1-(1-phenyl-vinyl)-pyridinium
CID 15446350
2-(2,5-Dioxo-pyrrolidin-3-ylsulfanyl)-nicotinic acid
CID 3155078
5-(Thiophen-2-yl)nicotinic Acid
CID 2776322
2-((Carboxymethyl)sulfanyl)pyridine-3-carboxylic acid
CID 736251
2-((3,4-Dimethylphenyl)sulfanyl)pyridine-3-carboxylic acid
CID 2454959
2-[(4-Bromophenyl)sulfanyl]pyridine-3-carboxylic acid
CID 2125330

Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid (CID 114929992) is 6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(SCc2c(F)cccc2F)nc1.
What is the InChIKey of 6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is UYLXBVXSTIKERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO2S/c14-10-2-1-3-11(15)9(10)7-19-12-5-4-8(6-16-12)13(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 281.28 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114929992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).