1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2,3,3-tetrafluoropropan-1-one

C8H11F4NO3S — CID 103733698

IUPAC1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2,3,3-tetrafluoropropan-1-one
SMILESO=C(N1CCCS(=O)(=O)CC1)C(F)(F)C(F)F
InChIInChI=1S/C8H11F4NO3S/c9-6(10)8(11,12)7(14)13-2-1-4-17(15,16)5-3-13/h6H,1-5H2
InChIKeyAFJFQWFQOKUGRG-UHFFFAOYSA-N
MW277.24 g/mol
LogP0.53
Rot. Bonds2

About 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2,3,3-tetrafluoropropan-1-one

1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2,3,3-tetrafluoropropan-1-one (PubChem CID 103733698) has the molecular formula C8H11F4NO3S and a molecular weight of 277.24 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2,3,3-tetrafluoropropan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2,3,3-tetrafluoropropan-1-one
PubChem CID103733698
Molecular FormulaC8H11F4NO3S
Molecular Weight277.24 g/mol
Exact Mass277.04
IUPAC Name1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2,3,3-tetrafluoropropan-1-one
SMILESO=C(N1CCCS(=O)(=O)CC1)C(F)(F)C(F)F
InChIInChI=1S/C8H11F4NO3S/c9-6(10)8(11,12)7(14)13-2-1-4-17(15,16)5-3-13/h6H,1-5H2
InChIKeyAFJFQWFQOKUGRG-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 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2,3,3-tetrafluoropropan-1-one?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2,3,3-tetrafluoropropan-1-one (CID 103733698) is 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2,3,3-tetrafluoropropan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2,3,3-tetrafluoropropan-1-one?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2,3,3-tetrafluoropropan-1-one is O=C(N1CCCS(=O)(=O)CC1)C(F)(F)C(F)F.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2,3,3-tetrafluoropropan-1-one?
The InChIKey is AFJFQWFQOKUGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F4NO3S/c9-6(10)8(11,12)7(14)13-2-1-4-17(15,16)5-3-13/h6H,1-5H2.
What are the key properties of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2,3,3-tetrafluoropropan-1-one?
1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2,3,3-tetrafluoropropan-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 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,2,3,3-tetrafluoropropan-1-one is sourced from PubChem (CID 103733698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).