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

C23H31Cl2F2NO2S — CID 177239700

IUPAC3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane;3-methylpentane
SMILESCC.CC(=O)c1c(Sc2c(C)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O.CCC(C)CC
InChIInChI=1S/C15H11Cl2F2NO2S.C6H14.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;1-4-6(3)5-2;1-2/h3-6H,1-2H3,(H,20,22);6H,4-5H2,1-3H3;1-2H3
InChIKeyRGBWIRIXVLZXJM-UHFFFAOYSA-N
MW494.48 g/mol
LogP8.45
Rot. Bonds6

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

3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane;3-methylpentane (PubChem CID 177239700) has the molecular formula C23H31Cl2F2NO2S and a molecular weight of 494.48 g/mol. Its IUPAC name is 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane;3-methylpentane.

Molecular Properties

Compound Name3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane;3-methylpentane
PubChem CID177239700
Molecular FormulaC23H31Cl2F2NO2S
Molecular Weight494.48 g/mol
Exact Mass493.14
IUPAC Name3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane;3-methylpentane
SMILESCC.CC(=O)c1c(Sc2c(C)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O.CCC(C)CC
InChIInChI=1S/C15H11Cl2F2NO2S.C6H14.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;1-4-6(3)5-2;1-2/h3-6H,1-2H3,(H,20,22);6H,4-5H2,1-3H3;1-2H3
InChIKeyRGBWIRIXVLZXJM-UHFFFAOYSA-N
XLogP8.45
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 58.45
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;3-methylpentane?
The IUPAC name of 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane;3-methylpentane (CID 177239700) is 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane;3-methylpentane.
What is the SMILES notation for 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane;3-methylpentane?
The canonical SMILES for 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane;3-methylpentane is CC.CC(=O)c1c(Sc2c(C)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O.CCC(C)CC.
What is the InChIKey of 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane;3-methylpentane?
The InChIKey is RGBWIRIXVLZXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F2NO2S.C6H14.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;1-4-6(3)5-2;1-2/h3-6H,1-2H3,(H,20,22);6H,4-5H2,1-3H3;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-methylpentane?
3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane;3-methylpentane has a molecular weight of 494.48 g/mol, XLogP of 8.45, 6 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;3-methylpentane is sourced from PubChem (CID 177239700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).