1-(2,5-difluorophenyl)sulfinylpentan-2-one

C11H12F2O2S — CID 64638329

IUPAC1-(2,5-difluorophenyl)sulfinylpentan-2-one
SMILESCCCC(=O)CS(=O)c1cc(F)ccc1F
InChIInChI=1S/C11H12F2O2S/c1-2-3-9(14)7-16(15)11-6-8(12)4-5-10(11)13/h4-6H,2-3,7H2,1H3
InChIKeyNTUSSVRPRLYWLD-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.44
Rot. Bonds5

About 1-(2,5-difluorophenyl)sulfinylpentan-2-one

1-(2,5-difluorophenyl)sulfinylpentan-2-one (PubChem CID 64638329) has the molecular formula C11H12F2O2S and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)sulfinylpentan-2-one.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)sulfinylpentan-2-one
PubChem CID64638329
Molecular FormulaC11H12F2O2S
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Name1-(2,5-difluorophenyl)sulfinylpentan-2-one
SMILESCCCC(=O)CS(=O)c1cc(F)ccc1F
InChIInChI=1S/C11H12F2O2S/c1-2-3-9(14)7-16(15)11-6-8(12)4-5-10(11)13/h4-6H,2-3,7H2,1H3
InChIKeyNTUSSVRPRLYWLD-UHFFFAOYSA-N
XLogP2.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)sulfinylpentan-2-one?
The IUPAC name of 1-(2,5-difluorophenyl)sulfinylpentan-2-one (CID 64638329) is 1-(2,5-difluorophenyl)sulfinylpentan-2-one.
What is the SMILES notation for 1-(2,5-difluorophenyl)sulfinylpentan-2-one?
The canonical SMILES for 1-(2,5-difluorophenyl)sulfinylpentan-2-one is CCCC(=O)CS(=O)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)sulfinylpentan-2-one?
The InChIKey is NTUSSVRPRLYWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S/c1-2-3-9(14)7-16(15)11-6-8(12)4-5-10(11)13/h4-6H,2-3,7H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)sulfinylpentan-2-one?
1-(2,5-difluorophenyl)sulfinylpentan-2-one has a molecular weight of 246.28 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)sulfinylpentan-2-one is sourced from PubChem (CID 64638329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).