1-(5-fluoro-3-pyridinyl)-2-methyl-2-methylsulfonylpropan-1-one

C10H12FNO3S — CID 114963500

IUPAC1-(5-fluoro-3-pyridinyl)-2-methyl-2-methylsulfonylpropan-1-one
SMILESCC(C)(C(=O)c1cncc(F)c1)S(C)(=O)=O
InChIInChI=1S/C10H12FNO3S/c1-10(2,16(3,14)15)9(13)7-4-8(11)6-12-5-7/h4-6H,1-3H3
InChIKeyDSEMCCNJXSPAAM-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.23
Rot. Bonds3

About 1-(5-fluoro-3-pyridinyl)-2-methyl-2-methylsulfonylpropan-1-one

1-(5-fluoro-3-pyridinyl)-2-methyl-2-methylsulfonylpropan-1-one (PubChem CID 114963500) has the molecular formula C10H12FNO3S and a molecular weight of 245.27 g/mol. Its IUPAC name is 1-(5-fluoro-3-pyridinyl)-2-methyl-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-3-pyridinyl)-2-methyl-2-methylsulfonylpropan-1-one
PubChem CID114963500
Molecular FormulaC10H12FNO3S
Molecular Weight245.27 g/mol
Exact Mass245.05
IUPAC Name1-(5-fluoro-3-pyridinyl)-2-methyl-2-methylsulfonylpropan-1-one
SMILESCC(C)(C(=O)c1cncc(F)c1)S(C)(=O)=O
InChIInChI=1S/C10H12FNO3S/c1-10(2,16(3,14)15)9(13)7-4-8(11)6-12-5-7/h4-6H,1-3H3
InChIKeyDSEMCCNJXSPAAM-UHFFFAOYSA-N
XLogP1.23
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3-pyridinyl)-2-methyl-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(5-fluoro-3-pyridinyl)-2-methyl-2-methylsulfonylpropan-1-one (CID 114963500) is 1-(5-fluoro-3-pyridinyl)-2-methyl-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(5-fluoro-3-pyridinyl)-2-methyl-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(5-fluoro-3-pyridinyl)-2-methyl-2-methylsulfonylpropan-1-one is CC(C)(C(=O)c1cncc(F)c1)S(C)(=O)=O.
What is the InChIKey of 1-(5-fluoro-3-pyridinyl)-2-methyl-2-methylsulfonylpropan-1-one?
The InChIKey is DSEMCCNJXSPAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3S/c1-10(2,16(3,14)15)9(13)7-4-8(11)6-12-5-7/h4-6H,1-3H3.
What are the key properties of 1-(5-fluoro-3-pyridinyl)-2-methyl-2-methylsulfonylpropan-1-one?
1-(5-fluoro-3-pyridinyl)-2-methyl-2-methylsulfonylpropan-1-one has a molecular weight of 245.27 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-3-pyridinyl)-2-methyl-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 114963500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).