1-(2,4-difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one

C19H26F2O4S — CID 54505413

IUPAC1-(2,4-difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one
SMILESCC(C(=O)C(C)(C)C(OC1CCCCO1)c1ccc(F)cc1F)S(C)=O
InChIInChI=1S/C19H26F2O4S/c1-12(26(4)23)17(22)19(2,3)18(25-16-7-5-6-10-24-16)14-9-8-13(20)11-15(14)21/h8-9,11-12,16,18H,5-7,10H2,1-4H3
InChIKeyYFIFVAQPEDSFRI-UHFFFAOYSA-N
MW388.48 g/mol
LogP3.91
Rot. Bonds7

About 1-(2,4-difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one

1-(2,4-difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one (PubChem CID 54505413) has the molecular formula C19H26F2O4S and a molecular weight of 388.48 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one
PubChem CID54505413
Molecular FormulaC19H26F2O4S
Molecular Weight388.48 g/mol
Exact Mass388.15
IUPAC Name1-(2,4-difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one
SMILESCC(C(=O)C(C)(C)C(OC1CCCCO1)c1ccc(F)cc1F)S(C)=O
InChIInChI=1S/C19H26F2O4S/c1-12(26(4)23)17(22)19(2,3)18(25-16-7-5-6-10-24-16)14-9-8-13(20)11-15(14)21/h8-9,11-12,16,18H,5-7,10H2,1-4H3
InChIKeyYFIFVAQPEDSFRI-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one?
The IUPAC name of 1-(2,4-difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one (CID 54505413) is 1-(2,4-difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one is CC(C(=O)C(C)(C)C(OC1CCCCO1)c1ccc(F)cc1F)S(C)=O.
What is the InChIKey of 1-(2,4-difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one?
The InChIKey is YFIFVAQPEDSFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O4S/c1-12(26(4)23)17(22)19(2,3)18(25-16-7-5-6-10-24-16)14-9-8-13(20)11-15(14)21/h8-9,11-12,16,18H,5-7,10H2,1-4H3.
What are the key properties of 1-(2,4-difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one?
1-(2,4-difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one has a molecular weight of 388.48 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one is sourced from PubChem (CID 54505413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).