6-[chloro(difluoro)methyl]-4-methylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid;(2,4-dichlorophenyl)methanol

C15H12Cl3F2NO4S — CID 177238758

IUPAC6-[chloro(difluoro)methyl]-4-methylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid;(2,4-dichlorophenyl)methanol
SMILESCSc1cc(C(F)(F)Cl)[nH]c(=O)c1C(=O)O.OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H6ClF2NO3S.C7H6Cl2O/c1-16-3-2-4(8(9,10)11)12-6(13)5(3)7(14)15;8-6-2-1-5(4-10)7(9)3-6/h2H,1H3,(H,12,13)(H,14,15);1-3,10H,4H2
InChIKeyNVSORMFUWBSBOD-UHFFFAOYSA-N
MW446.69 g/mol
LogP4.57
Rot. Bonds4

About 6-[chloro(difluoro)methyl]-4-methylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid;(2,4-dichlorophenyl)methanol

6-[chloro(difluoro)methyl]-4-methylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid;(2,4-dichlorophenyl)methanol (PubChem CID 177238758) has the molecular formula C15H12Cl3F2NO4S and a molecular weight of 446.69 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-methylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid;(2,4-dichlorophenyl)methanol.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-methylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid;(2,4-dichlorophenyl)methanol
PubChem CID177238758
Molecular FormulaC15H12Cl3F2NO4S
Molecular Weight446.69 g/mol
Exact Mass444.95
IUPAC Name6-[chloro(difluoro)methyl]-4-methylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid;(2,4-dichlorophenyl)methanol
SMILESCSc1cc(C(F)(F)Cl)[nH]c(=O)c1C(=O)O.OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H6ClF2NO3S.C7H6Cl2O/c1-16-3-2-4(8(9,10)11)12-6(13)5(3)7(14)15;8-6-2-1-5(4-10)7(9)3-6/h2H,1H3,(H,12,13)(H,14,15);1-3,10H,4H2
InChIKeyNVSORMFUWBSBOD-UHFFFAOYSA-N
XLogP4.57
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.69
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-methylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid;(2,4-dichlorophenyl)methanol?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-methylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid;(2,4-dichlorophenyl)methanol (CID 177238758) is 6-[chloro(difluoro)methyl]-4-methylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid;(2,4-dichlorophenyl)methanol.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-methylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid;(2,4-dichlorophenyl)methanol?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-methylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid;(2,4-dichlorophenyl)methanol is CSc1cc(C(F)(F)Cl)[nH]c(=O)c1C(=O)O.OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-methylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid;(2,4-dichlorophenyl)methanol?
The InChIKey is NVSORMFUWBSBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO3S.C7H6Cl2O/c1-16-3-2-4(8(9,10)11)12-6(13)5(3)7(14)15;8-6-2-1-5(4-10)7(9)3-6/h2H,1H3,(H,12,13)(H,14,15);1-3,10H,4H2.
What are the key properties of 6-[chloro(difluoro)methyl]-4-methylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid;(2,4-dichlorophenyl)methanol?
6-[chloro(difluoro)methyl]-4-methylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid;(2,4-dichlorophenyl)methanol has a molecular weight of 446.69 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-methylsulfanyl-2-oxo-1H-pyridine-3-carboxylic acid;(2,4-dichlorophenyl)methanol is sourced from PubChem (CID 177238758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).