4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;formic acid

C15H13Cl2F2NO3S — CID 177239567

IUPAC4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;formic acid
SMILESCc1c(Sc2c(Cl)cccc2Cl)cc(C(C)(F)F)[nH]c1=O.O=CO
InChIInChI=1S/C14H11Cl2F2NOS.CH2O2/c1-7-10(6-11(14(2,17)18)19-13(7)20)21-12-8(15)4-3-5-9(12)16;2-1-3/h3-6H,1-2H3,(H,19,20);1H,(H,2,3)
InChIKeyODYQODDMSITEST-UHFFFAOYSA-N
MW396.24 g/mol
LogP4.95
Rot. Bonds3

About 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;formic acid

4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;formic acid (PubChem CID 177239567) has the molecular formula C15H13Cl2F2NO3S and a molecular weight of 396.24 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;formic acid.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;formic acid
PubChem CID177239567
Molecular FormulaC15H13Cl2F2NO3S
Molecular Weight396.24 g/mol
Exact Mass395.00
IUPAC Name4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;formic acid
SMILESCc1c(Sc2c(Cl)cccc2Cl)cc(C(C)(F)F)[nH]c1=O.O=CO
InChIInChI=1S/C14H11Cl2F2NOS.CH2O2/c1-7-10(6-11(14(2,17)18)19-13(7)20)21-12-8(15)4-3-5-9(12)16;2-1-3/h3-6H,1-2H3,(H,19,20);1H,(H,2,3)
InChIKeyODYQODDMSITEST-UHFFFAOYSA-N
XLogP4.95
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;formic acid?
The IUPAC name of 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;formic acid (CID 177239567) is 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;formic acid.
What is the SMILES notation for 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;formic acid?
The canonical SMILES for 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;formic acid is Cc1c(Sc2c(Cl)cccc2Cl)cc(C(C)(F)F)[nH]c1=O.O=CO.
What is the InChIKey of 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;formic acid?
The InChIKey is ODYQODDMSITEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F2NOS.CH2O2/c1-7-10(6-11(14(2,17)18)19-13(7)20)21-12-8(15)4-3-5-9(12)16;2-1-3/h3-6H,1-2H3,(H,19,20);1H,(H,2,3).
What are the key properties of 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;formic acid?
4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;formic acid has a molecular weight of 396.24 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;formic acid is sourced from PubChem (CID 177239567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).