2-(2,2-difluorocyclopropyl)-1-(1,1-dioxothiolan-3-yl)ethanone

C9H12F2O3S — CID 164660139

IUPAC2-(2,2-difluorocyclopropyl)-1-(1,1-dioxothiolan-3-yl)ethanone
SMILESO=C(CC1CC1(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H12F2O3S/c10-9(11)4-7(9)3-8(12)6-1-2-15(13,14)5-6/h6-7H,1-5H2
InChIKeyAZJIMVJLVORBKW-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.04
Rot. Bonds3

About 2-(2,2-difluorocyclopropyl)-1-(1,1-dioxothiolan-3-yl)ethanone

2-(2,2-difluorocyclopropyl)-1-(1,1-dioxothiolan-3-yl)ethanone (PubChem CID 164660139) has the molecular formula C9H12F2O3S and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-(2,2-difluorocyclopropyl)-1-(1,1-dioxothiolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(2,2-difluorocyclopropyl)-1-(1,1-dioxothiolan-3-yl)ethanone
PubChem CID164660139
Molecular FormulaC9H12F2O3S
Molecular Weight238.25 g/mol
Exact Mass238.05
IUPAC Name2-(2,2-difluorocyclopropyl)-1-(1,1-dioxothiolan-3-yl)ethanone
SMILESO=C(CC1CC1(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H12F2O3S/c10-9(11)4-7(9)3-8(12)6-1-2-15(13,14)5-6/h6-7H,1-5H2
InChIKeyAZJIMVJLVORBKW-UHFFFAOYSA-N
XLogP1.04
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluorocyclopropyl)-1-(1,1-dioxothiolan-3-yl)ethanone?
The IUPAC name of 2-(2,2-difluorocyclopropyl)-1-(1,1-dioxothiolan-3-yl)ethanone (CID 164660139) is 2-(2,2-difluorocyclopropyl)-1-(1,1-dioxothiolan-3-yl)ethanone.
What is the SMILES notation for 2-(2,2-difluorocyclopropyl)-1-(1,1-dioxothiolan-3-yl)ethanone?
The canonical SMILES for 2-(2,2-difluorocyclopropyl)-1-(1,1-dioxothiolan-3-yl)ethanone is O=C(CC1CC1(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2,2-difluorocyclopropyl)-1-(1,1-dioxothiolan-3-yl)ethanone?
The InChIKey is AZJIMVJLVORBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O3S/c10-9(11)4-7(9)3-8(12)6-1-2-15(13,14)5-6/h6-7H,1-5H2.
What are the key properties of 2-(2,2-difluorocyclopropyl)-1-(1,1-dioxothiolan-3-yl)ethanone?
2-(2,2-difluorocyclopropyl)-1-(1,1-dioxothiolan-3-yl)ethanone has a molecular weight of 238.25 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluorocyclopropyl)-1-(1,1-dioxothiolan-3-yl)ethanone is sourced from PubChem (CID 164660139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).