4,4-dimethyl-1,1-dioxo-2-(3,3,3-trifluoro-2-hydroxypropyl)thiazetidin-3-one

C7H10F3NO4S — CID 103738804

IUPAC4,4-dimethyl-1,1-dioxo-2-(3,3,3-trifluoro-2-hydroxypropyl)thiazetidin-3-one
SMILESCC1(C)C(=O)N(CC(O)C(F)(F)F)S1(=O)=O
InChIInChI=1S/C7H10F3NO4S/c1-6(2)5(13)11(16(6,14)15)3-4(12)7(8,9)10/h4,12H,3H2,1-2H3
InChIKeyQHXLFCDOKXOAPW-UHFFFAOYSA-N
MW261.22 g/mol
LogP-0.14
Rot. Bonds2

About 4,4-dimethyl-1,1-dioxo-2-(3,3,3-trifluoro-2-hydroxypropyl)thiazetidin-3-one

4,4-dimethyl-1,1-dioxo-2-(3,3,3-trifluoro-2-hydroxypropyl)thiazetidin-3-one (PubChem CID 103738804) has the molecular formula C7H10F3NO4S and a molecular weight of 261.22 g/mol. Its IUPAC name is 4,4-dimethyl-1,1-dioxo-2-(3,3,3-trifluoro-2-hydroxypropyl)thiazetidin-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1,1-dioxo-2-(3,3,3-trifluoro-2-hydroxypropyl)thiazetidin-3-one
PubChem CID103738804
Molecular FormulaC7H10F3NO4S
Molecular Weight261.22 g/mol
Exact Mass261.03
IUPAC Name4,4-dimethyl-1,1-dioxo-2-(3,3,3-trifluoro-2-hydroxypropyl)thiazetidin-3-one
SMILESCC1(C)C(=O)N(CC(O)C(F)(F)F)S1(=O)=O
InChIInChI=1S/C7H10F3NO4S/c1-6(2)5(13)11(16(6,14)15)3-4(12)7(8,9)10/h4,12H,3H2,1-2H3
InChIKeyQHXLFCDOKXOAPW-UHFFFAOYSA-N
XLogP-0.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1,1-dioxo-2-(3,3,3-trifluoro-2-hydroxypropyl)thiazetidin-3-one?
The IUPAC name of 4,4-dimethyl-1,1-dioxo-2-(3,3,3-trifluoro-2-hydroxypropyl)thiazetidin-3-one (CID 103738804) is 4,4-dimethyl-1,1-dioxo-2-(3,3,3-trifluoro-2-hydroxypropyl)thiazetidin-3-one.
What is the SMILES notation for 4,4-dimethyl-1,1-dioxo-2-(3,3,3-trifluoro-2-hydroxypropyl)thiazetidin-3-one?
The canonical SMILES for 4,4-dimethyl-1,1-dioxo-2-(3,3,3-trifluoro-2-hydroxypropyl)thiazetidin-3-one is CC1(C)C(=O)N(CC(O)C(F)(F)F)S1(=O)=O.
What is the InChIKey of 4,4-dimethyl-1,1-dioxo-2-(3,3,3-trifluoro-2-hydroxypropyl)thiazetidin-3-one?
The InChIKey is QHXLFCDOKXOAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO4S/c1-6(2)5(13)11(16(6,14)15)3-4(12)7(8,9)10/h4,12H,3H2,1-2H3.
What are the key properties of 4,4-dimethyl-1,1-dioxo-2-(3,3,3-trifluoro-2-hydroxypropyl)thiazetidin-3-one?
4,4-dimethyl-1,1-dioxo-2-(3,3,3-trifluoro-2-hydroxypropyl)thiazetidin-3-one has a molecular weight of 261.22 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1,1-dioxo-2-(3,3,3-trifluoro-2-hydroxypropyl)thiazetidin-3-one is sourced from PubChem (CID 103738804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).