2-[2-(2,6-difluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C12H11F2NO4S — CID 79886606

IUPAC2-[2-(2,6-difluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CC(=O)c2c(F)cccc2F)S1(=O)=O
InChIInChI=1S/C12H11F2NO4S/c1-12(2)11(17)15(20(12,18)19)6-9(16)10-7(13)4-3-5-8(10)14/h3-5H,6H2,1-2H3
InChIKeySWFDBHJDUXYJBS-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.10
Rot. Bonds3

About 2-[2-(2,6-difluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[2-(2,6-difluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79886606) has the molecular formula C12H11F2NO4S and a molecular weight of 303.29 g/mol. Its IUPAC name is 2-[2-(2,6-difluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[2-(2,6-difluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79886606
Molecular FormulaC12H11F2NO4S
Molecular Weight303.29 g/mol
Exact Mass303.04
IUPAC Name2-[2-(2,6-difluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CC(=O)c2c(F)cccc2F)S1(=O)=O
InChIInChI=1S/C12H11F2NO4S/c1-12(2)11(17)15(20(12,18)19)6-9(16)10-7(13)4-3-5-8(10)14/h3-5H,6H2,1-2H3
InChIKeySWFDBHJDUXYJBS-UHFFFAOYSA-N
XLogP1.10
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-difluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[2-(2,6-difluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79886606) is 2-[2-(2,6-difluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[2-(2,6-difluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[2-(2,6-difluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CC(=O)c2c(F)cccc2F)S1(=O)=O.
What is the InChIKey of 2-[2-(2,6-difluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is SWFDBHJDUXYJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO4S/c1-12(2)11(17)15(20(12,18)19)6-9(16)10-7(13)4-3-5-8(10)14/h3-5H,6H2,1-2H3.
What are the key properties of 2-[2-(2,6-difluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[2-(2,6-difluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 303.29 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-difluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).