3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane

C17H17Cl2F2NO2S — CID 177239735

IUPAC3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane
SMILESCC.CC(=O)c1c(Sc2c(C)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C15H11Cl2F2NO2S.C2H6/c1-7-4-3-5-9(16)13(7)23-10-6-11(15(17,18)19)20-14(22)12(10)8(2)21;1-2/h3-6H,1-2H3,(H,20,22);1-2H3
InChIKeyAZUADXQPVZUOGP-UHFFFAOYSA-N
MW408.30 g/mol
LogP6.00
Rot. Bonds4

About 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane

3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane (PubChem CID 177239735) has the molecular formula C17H17Cl2F2NO2S and a molecular weight of 408.30 g/mol. Its IUPAC name is 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane.

Molecular Properties

Compound Name3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane
PubChem CID177239735
Molecular FormulaC17H17Cl2F2NO2S
Molecular Weight408.30 g/mol
Exact Mass407.03
IUPAC Name3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane
SMILESCC.CC(=O)c1c(Sc2c(C)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C15H11Cl2F2NO2S.C2H6/c1-7-4-3-5-9(16)13(7)23-10-6-11(15(17,18)19)20-14(22)12(10)8(2)21;1-2/h3-6H,1-2H3,(H,20,22);1-2H3
InChIKeyAZUADXQPVZUOGP-UHFFFAOYSA-N
XLogP6.00
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane?
The IUPAC name of 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane (CID 177239735) is 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane.
What is the SMILES notation for 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane?
The canonical SMILES for 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane is CC.CC(=O)c1c(Sc2c(C)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane?
The InChIKey is AZUADXQPVZUOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F2NO2S.C2H6/c1-7-4-3-5-9(16)13(7)23-10-6-11(15(17,18)19)20-14(22)12(10)8(2)21;1-2/h3-6H,1-2H3,(H,20,22);1-2H3.
What are the key properties of 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane?
3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane has a molecular weight of 408.30 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane is sourced from PubChem (CID 177239735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).