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

C14H16FNO4S — CID 79873040

IUPAC2-[4-(4-fluorophenyl)-4-oxobutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCCC(=O)c2ccc(F)cc2)S1(=O)=O
InChIInChI=1S/C14H16FNO4S/c1-14(2)13(18)16(21(14,19)20)9-3-4-12(17)10-5-7-11(15)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyNZXKPWWFWIVHTN-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.74
Rot. Bonds5

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

2-[4-(4-fluorophenyl)-4-oxobutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79873040) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-4-oxobutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-4-oxobutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79873040
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name2-[4-(4-fluorophenyl)-4-oxobutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CCCC(=O)c2ccc(F)cc2)S1(=O)=O
InChIInChI=1S/C14H16FNO4S/c1-14(2)13(18)16(21(14,19)20)9-3-4-12(17)10-5-7-11(15)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyNZXKPWWFWIVHTN-UHFFFAOYSA-N
XLogP1.74
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-4-oxobutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[4-(4-fluorophenyl)-4-oxobutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79873040) is 2-[4-(4-fluorophenyl)-4-oxobutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-4-oxobutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[4-(4-fluorophenyl)-4-oxobutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CCCC(=O)c2ccc(F)cc2)S1(=O)=O.
What is the InChIKey of 2-[4-(4-fluorophenyl)-4-oxobutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is NZXKPWWFWIVHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4S/c1-14(2)13(18)16(21(14,19)20)9-3-4-12(17)10-5-7-11(15)8-6-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2-[4-(4-fluorophenyl)-4-oxobutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[4-(4-fluorophenyl)-4-oxobutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 313.35 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-4-oxobutyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79873040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).