(3R,4R)-3,4-difluoro-1-methyl-3-phenylsulfanylpyrrolidin-2-one

C11H11F2NOS — CID 11218751

IUPAC(3R,4R)-3,4-difluoro-1-methyl-3-phenylsulfanylpyrrolidin-2-one
SMILESCN1C[C@@H](F)[C@](F)(Sc2ccccc2)C1=O
InChIInChI=1S/C11H11F2NOS/c1-14-7-9(12)11(13,10(14)15)16-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-,11+/m1/s1
InChIKeyJILFLNJMKRRPTB-KOLCDFICSA-N
MW243.28 g/mol
LogP2.25
Rot. Bonds2

About (3R,4R)-3,4-difluoro-1-methyl-3-phenylsulfanylpyrrolidin-2-one

(3R,4R)-3,4-difluoro-1-methyl-3-phenylsulfanylpyrrolidin-2-one (PubChem CID 11218751) has the molecular formula C11H11F2NOS and a molecular weight of 243.28 g/mol. Its IUPAC name is (3R,4R)-3,4-difluoro-1-methyl-3-phenylsulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3,4-difluoro-1-methyl-3-phenylsulfanylpyrrolidin-2-one
PubChem CID11218751
Molecular FormulaC11H11F2NOS
Molecular Weight243.28 g/mol
Exact Mass243.05
IUPAC Name(3R,4R)-3,4-difluoro-1-methyl-3-phenylsulfanylpyrrolidin-2-one
SMILESCN1C[C@@H](F)[C@](F)(Sc2ccccc2)C1=O
InChIInChI=1S/C11H11F2NOS/c1-14-7-9(12)11(13,10(14)15)16-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-,11+/m1/s1
InChIKeyJILFLNJMKRRPTB-KOLCDFICSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-difluoro-1-methyl-3-phenylsulfanylpyrrolidin-2-one?
The IUPAC name of (3R,4R)-3,4-difluoro-1-methyl-3-phenylsulfanylpyrrolidin-2-one (CID 11218751) is (3R,4R)-3,4-difluoro-1-methyl-3-phenylsulfanylpyrrolidin-2-one.
What is the SMILES notation for (3R,4R)-3,4-difluoro-1-methyl-3-phenylsulfanylpyrrolidin-2-one?
The canonical SMILES for (3R,4R)-3,4-difluoro-1-methyl-3-phenylsulfanylpyrrolidin-2-one is CN1C[C@@H](F)[C@](F)(Sc2ccccc2)C1=O.
What is the InChIKey of (3R,4R)-3,4-difluoro-1-methyl-3-phenylsulfanylpyrrolidin-2-one?
The InChIKey is JILFLNJMKRRPTB-KOLCDFICSA-N. The full InChI is InChI=1S/C11H11F2NOS/c1-14-7-9(12)11(13,10(14)15)16-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-,11+/m1/s1.
What are the key properties of (3R,4R)-3,4-difluoro-1-methyl-3-phenylsulfanylpyrrolidin-2-one?
(3R,4R)-3,4-difluoro-1-methyl-3-phenylsulfanylpyrrolidin-2-one has a molecular weight of 243.28 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-difluoro-1-methyl-3-phenylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 11218751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).