6-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid

C16H15F2NO3S — CID 177238441

IUPAC6-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCc1cccc(C)c1Sc1cc(C(C)(F)F)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C16H15F2NO3S/c1-8-5-4-6-9(2)13(8)23-10-7-11(16(3,17)18)19-14(20)12(10)15(21)22/h4-7H,1-3H3,(H,19,20)(H,21,22)
InChIKeyFCINLJUXVWPCOU-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.95
Rot. Bonds4

About 6-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid

6-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 177238441) has the molecular formula C16H15F2NO3S and a molecular weight of 339.36 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID177238441
Molecular FormulaC16H15F2NO3S
Molecular Weight339.36 g/mol
Exact Mass339.07
IUPAC Name6-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCc1cccc(C)c1Sc1cc(C(C)(F)F)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C16H15F2NO3S/c1-8-5-4-6-9(2)13(8)23-10-7-11(16(3,17)18)19-14(20)12(10)15(21)22/h4-7H,1-3H3,(H,19,20)(H,21,22)
InChIKeyFCINLJUXVWPCOU-UHFFFAOYSA-N
XLogP3.95
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 177238441) is 6-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is Cc1cccc(C)c1Sc1cc(C(C)(F)F)[nH]c(=O)c1C(=O)O.
What is the InChIKey of 6-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is FCINLJUXVWPCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO3S/c1-8-5-4-6-9(2)13(8)23-10-7-11(16(3,17)18)19-14(20)12(10)15(21)22/h4-7H,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 6-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid?
6-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 339.36 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-4-(2,6-dimethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177238441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).