2-[(3R)-1,1-dioxothian-3-yl]-1-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone

C16H18F3NO3S — CID 164634060

IUPAC2-[(3R)-1,1-dioxothian-3-yl]-1-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(C[C@H]1CCCS(=O)(=O)C1)N1CCCc2c(F)c(F)cc(F)c21
InChIInChI=1S/C16H18F3NO3S/c17-12-8-13(18)16-11(15(12)19)4-1-5-20(16)14(21)7-10-3-2-6-24(22,23)9-10/h8,10H,1-7,9H2/t10-/m1/s1
InChIKeyOGPJRAXOUOAFIQ-SNVBAGLBSA-N
MW361.39 g/mol
LogP2.60
Rot. Bonds2

About 2-[(3R)-1,1-dioxothian-3-yl]-1-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[(3R)-1,1-dioxothian-3-yl]-1-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 164634060) has the molecular formula C16H18F3NO3S and a molecular weight of 361.39 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothian-3-yl]-1-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothian-3-yl]-1-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID164634060
Molecular FormulaC16H18F3NO3S
Molecular Weight361.39 g/mol
Exact Mass361.10
IUPAC Name2-[(3R)-1,1-dioxothian-3-yl]-1-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(C[C@H]1CCCS(=O)(=O)C1)N1CCCc2c(F)c(F)cc(F)c21
InChIInChI=1S/C16H18F3NO3S/c17-12-8-13(18)16-11(15(12)19)4-1-5-20(16)14(21)7-10-3-2-6-24(22,23)9-10/h8,10H,1-7,9H2/t10-/m1/s1
InChIKeyOGPJRAXOUOAFIQ-SNVBAGLBSA-N
XLogP2.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothian-3-yl]-1-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[(3R)-1,1-dioxothian-3-yl]-1-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 164634060) is 2-[(3R)-1,1-dioxothian-3-yl]-1-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(3R)-1,1-dioxothian-3-yl]-1-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[(3R)-1,1-dioxothian-3-yl]-1-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(C[C@H]1CCCS(=O)(=O)C1)N1CCCc2c(F)c(F)cc(F)c21.
What is the InChIKey of 2-[(3R)-1,1-dioxothian-3-yl]-1-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is OGPJRAXOUOAFIQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18F3NO3S/c17-12-8-13(18)16-11(15(12)19)4-1-5-20(16)14(21)7-10-3-2-6-24(22,23)9-10/h8,10H,1-7,9H2/t10-/m1/s1.
What are the key properties of 2-[(3R)-1,1-dioxothian-3-yl]-1-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[(3R)-1,1-dioxothian-3-yl]-1-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 361.39 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothian-3-yl]-1-(5,6,8-trifluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 164634060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).