2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone

C13H14F2O3S — CID 114964091

IUPAC2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone
SMILESO=C(Cc1cc(F)ccc1F)C1CCCCS1(=O)=O
InChIInChI=1S/C13H14F2O3S/c14-10-4-5-11(15)9(7-10)8-12(16)13-3-1-2-6-19(13,17)18/h4-5,7,13H,1-3,6,8H2
InChIKeyRYKKKXPFLQSXQZ-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.04
Rot. Bonds3

About 2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone

2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone (PubChem CID 114964091) has the molecular formula C13H14F2O3S and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone
PubChem CID114964091
Molecular FormulaC13H14F2O3S
Molecular Weight288.31 g/mol
Exact Mass288.06
IUPAC Name2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone
SMILESO=C(Cc1cc(F)ccc1F)C1CCCCS1(=O)=O
InChIInChI=1S/C13H14F2O3S/c14-10-4-5-11(15)9(7-10)8-12(16)13-3-1-2-6-19(13,17)18/h4-5,7,13H,1-3,6,8H2
InChIKeyRYKKKXPFLQSXQZ-UHFFFAOYSA-N
XLogP2.04
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone
CID 106267858
2-(2,5-difluorophenyl)-1-piperidin-2-ylethanone
CID 116547766
N-(4-fluoro-2-iodophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519526
2-(2,5-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
CID 65402969
2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone
CID 114969845
(1,1-dioxothian-2-yl)-(6-fluoro-1H-indol-3-yl)methanone
CID 104518074
1-cyclopropyl-3-(2,5-difluorophenyl)propan-1-one
CID 63351882
2-(5-chloro-2-fluorophenyl)-1-cyclohexylethanone
CID 103047938
1-(4-aminocyclopent-2-en-1-yl)-2-(2,5-difluorophenyl)ethanone
CID 116584834
(1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone
CID 106876995
2-cyclopentyl-1-(1,1-dioxothian-2-yl)ethanone
CID 114969368
1-(1,1-dioxothian-2-yl)-3-thiophen-3-ylpropan-1-one
CID 114972231

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone?
The IUPAC name of 2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone (CID 114964091) is 2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone.
What is the SMILES notation for 2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone?
The canonical SMILES for 2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone is O=C(Cc1cc(F)ccc1F)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone?
The InChIKey is RYKKKXPFLQSXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3S/c14-10-4-5-11(15)9(7-10)8-12(16)13-3-1-2-6-19(13,17)18/h4-5,7,13H,1-3,6,8H2.
What are the key properties of 2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone?
2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone has a molecular weight of 288.31 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanone is sourced from PubChem (CID 114964091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).