3-(2,4-difluorophenyl)-1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one

C15H19F2NO3S — CID 166403277

IUPAC3-(2,4-difluorophenyl)-1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
SMILESCC(CC(=O)N1CCS(=O)(=O)C(C)C1)c1ccc(F)cc1F
InChIInChI=1S/C15H19F2NO3S/c1-10(13-4-3-12(16)8-14(13)17)7-15(19)18-5-6-22(20,21)11(2)9-18/h3-4,8,10-11H,5-7,9H2,1-2H3
InChIKeyOBURXIBTBJOWAB-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.10
Rot. Bonds3

About 3-(2,4-difluorophenyl)-1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one

3-(2,4-difluorophenyl)-1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one (PubChem CID 166403277) has the molecular formula C15H19F2NO3S and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
PubChem CID166403277
Molecular FormulaC15H19F2NO3S
Molecular Weight331.38 g/mol
Exact Mass331.11
IUPAC Name3-(2,4-difluorophenyl)-1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
SMILESCC(CC(=O)N1CCS(=O)(=O)C(C)C1)c1ccc(F)cc1F
InChIInChI=1S/C15H19F2NO3S/c1-10(13-4-3-12(16)8-14(13)17)7-15(19)18-5-6-22(20,21)11(2)9-18/h3-4,8,10-11H,5-7,9H2,1-2H3
InChIKeyOBURXIBTBJOWAB-UHFFFAOYSA-N
XLogP2.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2,4-difluorophenyl)-1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one with MolForge

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Related Compounds

4-[3-(2,4-difluorophenyl)butanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 71911174
(3R)-3-(2,4-difluorophenyl)-1-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one
CID 97250606
3-(2,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one
CID 75436704
(3S)-3-(2-fluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124694280
1-[2-[3-(2,4-difluorophenyl)butanoyl-methylamino]acetyl]piperidine-4-carboxylic acid
CID 120525502
2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid
CID 120515884
(3S)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95969197
2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115573568
1-[(3S)-3-(2-fluorophenyl)butanoyl]piperidine-4-carboxylic acid
CID 124688108
1-[3-(2-fluorophenyl)butanoyl]piperidine-4-carboxylic acid
CID 119166742
2-[(2R)-4-[(3R)-3-(2-fluorophenyl)butanoyl]morpholin-2-yl]acetic acid
CID 124692942
3-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119953698

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one?
The IUPAC name of 3-(2,4-difluorophenyl)-1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one (CID 166403277) is 3-(2,4-difluorophenyl)-1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one is CC(CC(=O)N1CCS(=O)(=O)C(C)C1)c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one?
The InChIKey is OBURXIBTBJOWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3S/c1-10(13-4-3-12(16)8-14(13)17)7-15(19)18-5-6-22(20,21)11(2)9-18/h3-4,8,10-11H,5-7,9H2,1-2H3.
What are the key properties of 3-(2,4-difluorophenyl)-1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one?
3-(2,4-difluorophenyl)-1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one has a molecular weight of 331.38 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one is sourced from PubChem (CID 166403277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).