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

C12H12FNO4S — CID 79886776

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CC(=O)c2ccc(F)cc2)S1(=O)=O
InChIInChI=1S/C12H12FNO4S/c1-12(2)11(16)14(19(12,17)18)7-10(15)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3
InChIKeyOVFMEDILKAZJQL-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.96
Rot. Bonds3

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

2-[2-(4-fluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79886776) has the molecular formula C12H12FNO4S and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79886776
Molecular FormulaC12H12FNO4S
Molecular Weight285.30 g/mol
Exact Mass285.05
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CC(=O)c2ccc(F)cc2)S1(=O)=O
InChIInChI=1S/C12H12FNO4S/c1-12(2)11(16)14(19(12,17)18)7-10(15)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3
InChIKeyOVFMEDILKAZJQL-UHFFFAOYSA-N
XLogP0.96
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79886776) is 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CC(=O)c2ccc(F)cc2)S1(=O)=O.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is OVFMEDILKAZJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4S/c1-12(2)11(16)14(19(12,17)18)7-10(15)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[2-(4-fluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 285.30 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).