1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one

C13H14F2O3S — CID 105135759

IUPAC1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
SMILESO=C(Cc1c(F)cccc1F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H14F2O3S/c14-12-2-1-3-13(15)11(12)7-10(16)6-9-4-5-19(17,18)8-9/h1-3,9H,4-8H2
InChIKeyONRIYHNFIVZBFL-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.90
Rot. Bonds4

About 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one

1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one (PubChem CID 105135759) has the molecular formula C13H14F2O3S and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
PubChem CID105135759
Molecular FormulaC13H14F2O3S
Molecular Weight288.31 g/mol
Exact Mass288.06
IUPAC Name1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
SMILESO=C(Cc1c(F)cccc1F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H14F2O3S/c14-12-2-1-3-13(15)11(12)7-10(16)6-9-4-5-19(17,18)8-9/h1-3,9H,4-8H2
InChIKeyONRIYHNFIVZBFL-UHFFFAOYSA-N
XLogP1.90
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105123439
1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one
CID 105087928
1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 105092966
1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105102489
1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 105085993
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 60733465
1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one
CID 105080030
N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 112651888
N-(2,6-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide
CID 61057772
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide
CID 8938962
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2-(2-fluorophenyl)acetamide
CID 110722984
1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105190645

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
The IUPAC name of 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one (CID 105135759) is 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one is O=C(Cc1c(F)cccc1F)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
The InChIKey is ONRIYHNFIVZBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3S/c14-12-2-1-3-13(15)11(12)7-10(16)6-9-4-5-19(17,18)8-9/h1-3,9H,4-8H2.
What are the key properties of 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one has a molecular weight of 288.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one is sourced from PubChem (CID 105135759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).