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

C18H24F2O4S — CID 54243515

IUPAC4-(2,4-difluorophenyl)-3,3-dimethyl-1-methylsulfinyl-4-(oxan-2-yloxy)butan-2-one
SMILESCS(=O)CC(=O)C(C)(C)C(OC1CCCCO1)c1ccc(F)cc1F
InChIInChI=1S/C18H24F2O4S/c1-18(2,15(21)11-25(3)22)17(24-16-6-4-5-9-23-16)13-8-7-12(19)10-14(13)20/h7-8,10,16-17H,4-6,9,11H2,1-3H3
InChIKeyQRQWPPVKXJSTLE-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.52
Rot. Bonds7

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

4-(2,4-difluorophenyl)-3,3-dimethyl-1-methylsulfinyl-4-(oxan-2-yloxy)butan-2-one (PubChem CID 54243515) has the molecular formula C18H24F2O4S and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-3,3-dimethyl-1-methylsulfinyl-4-(oxan-2-yloxy)butan-2-one.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-3,3-dimethyl-1-methylsulfinyl-4-(oxan-2-yloxy)butan-2-one
PubChem CID54243515
Molecular FormulaC18H24F2O4S
Molecular Weight374.45 g/mol
Exact Mass374.14
IUPAC Name4-(2,4-difluorophenyl)-3,3-dimethyl-1-methylsulfinyl-4-(oxan-2-yloxy)butan-2-one
SMILESCS(=O)CC(=O)C(C)(C)C(OC1CCCCO1)c1ccc(F)cc1F
InChIInChI=1S/C18H24F2O4S/c1-18(2,15(21)11-25(3)22)17(24-16-6-4-5-9-23-16)13-8-7-12(19)10-14(13)20/h7-8,10,16-17H,4-6,9,11H2,1-3H3
InChIKeyQRQWPPVKXJSTLE-UHFFFAOYSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(2,4-difluorophenyl)-3,3-dimethyl-1-methylsulfinyl-4-(oxan-2-yloxy)butan-2-one with MolForge

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Related Compounds

Methyl 3-(2,4-difluorophenyl)-2,2-dimethyl-3-(oxan-2-yloxy)propanoate
CID 53773393
1-(2,4-Difluorophenyl)-2,2-dimethyl-1-(oxan-2-yloxy)pentan-3-one
CID 54214510
4-(2,4-Difluorophenyl)-3,3-dimethyl-4-(oxan-2-yloxy)butan-2-one
CID 54289858
1-(2,4-Difluorophenyl)-2,2-dimethyl-4-methylsulfinyl-1-(oxan-2-yloxy)pentan-3-one
CID 54505413
1-[1-[(2,4-Difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methyl-2-methylsulfinylpropan-1-one
CID 67801857
Ethyl 1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropane-1-carboxylate
CID 67802665
1-[1-[(2,4-Difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]propan-1-one
CID 67803276
1-[1-[(2,4-Difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one
CID 67803385
1-[1-[(2,4-Difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylethanone
CID 67803403
1-[1-[(2,4-Difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]butan-1-one
CID 67803439
1-[1-[(2,4-Difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]ethanone
CID 67803550
1-[1-[(2,4-Difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylpropan-1-one
CID 67803637

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-3,3-dimethyl-1-methylsulfinyl-4-(oxan-2-yloxy)butan-2-one?
The IUPAC name of 4-(2,4-difluorophenyl)-3,3-dimethyl-1-methylsulfinyl-4-(oxan-2-yloxy)butan-2-one (CID 54243515) is 4-(2,4-difluorophenyl)-3,3-dimethyl-1-methylsulfinyl-4-(oxan-2-yloxy)butan-2-one.
What is the SMILES notation for 4-(2,4-difluorophenyl)-3,3-dimethyl-1-methylsulfinyl-4-(oxan-2-yloxy)butan-2-one?
The canonical SMILES for 4-(2,4-difluorophenyl)-3,3-dimethyl-1-methylsulfinyl-4-(oxan-2-yloxy)butan-2-one is CS(=O)CC(=O)C(C)(C)C(OC1CCCCO1)c1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)-3,3-dimethyl-1-methylsulfinyl-4-(oxan-2-yloxy)butan-2-one?
The InChIKey is QRQWPPVKXJSTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2O4S/c1-18(2,15(21)11-25(3)22)17(24-16-6-4-5-9-23-16)13-8-7-12(19)10-14(13)20/h7-8,10,16-17H,4-6,9,11H2,1-3H3.
What are the key properties of 4-(2,4-difluorophenyl)-3,3-dimethyl-1-methylsulfinyl-4-(oxan-2-yloxy)butan-2-one?
4-(2,4-difluorophenyl)-3,3-dimethyl-1-methylsulfinyl-4-(oxan-2-yloxy)butan-2-one has a molecular weight of 374.45 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-3,3-dimethyl-1-methylsulfinyl-4-(oxan-2-yloxy)butan-2-one is sourced from PubChem (CID 54243515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).