2-[(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetic acid

C12H11F2NO3S — CID 68707039

IUPAC2-[(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)CSC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C12H11F2NO3S/c13-8-1-7(2-9(14)3-8)10-5-19-6-11(16)15(10)4-12(17)18/h1-3,10H,4-6H2,(H,17,18)/t10-/m0/s1
InChIKeyNZHMETAZEPUGSJ-JTQLQIEISA-N
MW287.29 g/mol
LogP1.67
Rot. Bonds3

About 2-[(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetic acid

2-[(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetic acid (PubChem CID 68707039) has the molecular formula C12H11F2NO3S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-[(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetic acid
PubChem CID68707039
Molecular FormulaC12H11F2NO3S
Molecular Weight287.29 g/mol
Exact Mass287.04
IUPAC Name2-[(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)CSC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C12H11F2NO3S/c13-8-1-7(2-9(14)3-8)10-5-19-6-11(16)15(10)4-12(17)18/h1-3,10H,4-6H2,(H,17,18)/t10-/m0/s1
InChIKeyNZHMETAZEPUGSJ-JTQLQIEISA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetic acid (CID 68707039) is 2-[(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetic acid is O=C(O)CN1C(=O)CSC[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetic acid?
The InChIKey is NZHMETAZEPUGSJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11F2NO3S/c13-8-1-7(2-9(14)3-8)10-5-19-6-11(16)15(10)4-12(17)18/h1-3,10H,4-6H2,(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetic acid?
2-[(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetic acid has a molecular weight of 287.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetic acid is sourced from PubChem (CID 68707039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).