2-butan-2-ylsulfinyl-1-(3,4-difluorophenyl)propan-1-one

C13H16F2O2S — CID 64640863

IUPAC2-butan-2-ylsulfinyl-1-(3,4-difluorophenyl)propan-1-one
SMILESCCC(C)S(=O)C(C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2O2S/c1-4-8(2)18(17)9(3)13(16)10-5-6-11(14)12(15)7-10/h5-9H,4H2,1-3H3
InChIKeySUCZEFYTOWEWRP-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.08
Rot. Bonds5

About 2-butan-2-ylsulfinyl-1-(3,4-difluorophenyl)propan-1-one

2-butan-2-ylsulfinyl-1-(3,4-difluorophenyl)propan-1-one (PubChem CID 64640863) has the molecular formula C13H16F2O2S and a molecular weight of 274.33 g/mol. Its IUPAC name is 2-butan-2-ylsulfinyl-1-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-butan-2-ylsulfinyl-1-(3,4-difluorophenyl)propan-1-one
PubChem CID64640863
Molecular FormulaC13H16F2O2S
Molecular Weight274.33 g/mol
Exact Mass274.08
IUPAC Name2-butan-2-ylsulfinyl-1-(3,4-difluorophenyl)propan-1-one
SMILESCCC(C)S(=O)C(C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2O2S/c1-4-8(2)18(17)9(3)13(16)10-5-6-11(14)12(15)7-10/h5-9H,4H2,1-3H3
InChIKeySUCZEFYTOWEWRP-UHFFFAOYSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-butan-2-ylsulfinyl-1-(4-methylphenyl)propan-1-one
CID 64641066
2-(4-chlorophenyl)sulfinyl-1-(3,4-difluorophenyl)propan-1-one
CID 64637415
1-(3,4-difluorophenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794901
1-(3,4-difluorophenyl)-2-[methyl(2-methylbutyl)amino]propan-1-one
CID 43796194
1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-one
CID 116708727
2-butan-2-yloxy-1-(3,4-difluorophenyl)ethanone
CID 60904694
1-(3,4-difluorophenyl)-2-(2-methylphenyl)sulfinylpropan-1-one
CID 64638736
2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one
CID 116573820
1-(3,4-difluorophenyl)-2-(1-ethoxypropan-2-yloxy)propan-1-one
CID 103489321
1-(3,4-difluorophenyl)-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propan-1-one
CID 115942341
2-(3,4-difluorophenyl)-2-oxo-N-propan-2-ylacetamide
CID 82115211
ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
CID 64636166

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfinyl-1-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of 2-butan-2-ylsulfinyl-1-(3,4-difluorophenyl)propan-1-one (CID 64640863) is 2-butan-2-ylsulfinyl-1-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 2-butan-2-ylsulfinyl-1-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for 2-butan-2-ylsulfinyl-1-(3,4-difluorophenyl)propan-1-one is CCC(C)S(=O)C(C)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-butan-2-ylsulfinyl-1-(3,4-difluorophenyl)propan-1-one?
The InChIKey is SUCZEFYTOWEWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2S/c1-4-8(2)18(17)9(3)13(16)10-5-6-11(14)12(15)7-10/h5-9H,4H2,1-3H3.
What are the key properties of 2-butan-2-ylsulfinyl-1-(3,4-difluorophenyl)propan-1-one?
2-butan-2-ylsulfinyl-1-(3,4-difluorophenyl)propan-1-one has a molecular weight of 274.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfinyl-1-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 64640863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).