2,2,3,3-tetrafluoro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

C8H11F4NO3S — CID 113251115

IUPAC2,2,3,3-tetrafluoro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCC1CS(=O)(=O)CCN1C(=O)C(F)(F)C(F)F
InChIInChI=1S/C8H11F4NO3S/c1-5-4-17(15,16)3-2-13(5)7(14)8(11,12)6(9)10/h5-6H,2-4H2,1H3
InChIKeyCMORLJUPYXGEQA-UHFFFAOYSA-N
MW277.24 g/mol
LogP0.53
Rot. Bonds2

About 2,2,3,3-tetrafluoro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

2,2,3,3-tetrafluoro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (PubChem CID 113251115) has the molecular formula C8H11F4NO3S and a molecular weight of 277.24 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
PubChem CID113251115
Molecular FormulaC8H11F4NO3S
Molecular Weight277.24 g/mol
Exact Mass277.04
IUPAC Name2,2,3,3-tetrafluoro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCC1CS(=O)(=O)CCN1C(=O)C(F)(F)C(F)F
InChIInChI=1S/C8H11F4NO3S/c1-5-4-17(15,16)3-2-13(5)7(14)8(11,12)6(9)10/h5-6H,2-4H2,1H3
InChIKeyCMORLJUPYXGEQA-UHFFFAOYSA-N
XLogP0.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The IUPAC name of 2,2,3,3-tetrafluoro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (CID 113251115) is 2,2,3,3-tetrafluoro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.
What is the SMILES notation for 2,2,3,3-tetrafluoro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The canonical SMILES for 2,2,3,3-tetrafluoro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is CC1CS(=O)(=O)CCN1C(=O)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The InChIKey is CMORLJUPYXGEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F4NO3S/c1-5-4-17(15,16)3-2-13(5)7(14)8(11,12)6(9)10/h5-6H,2-4H2,1H3.
What are the key properties of 2,2,3,3-tetrafluoro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
2,2,3,3-tetrafluoro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one has a molecular weight of 277.24 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is sourced from PubChem (CID 113251115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).