1-[3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophen-2-yl]ethanone

C13H11FO3S — CID 131981925

IUPAC1-[3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophen-2-yl]ethanone
SMILESCC(=O)c1sc2c(F)cccc2c1C1OCCO1
InChIInChI=1S/C13H11FO3S/c1-7(15)11-10(13-16-5-6-17-13)8-3-2-4-9(14)12(8)18-11/h2-4,13H,5-6H2,1H3
InChIKeySKYWMUGHBBBYOZ-UHFFFAOYSA-N
MW266.29 g/mol
LogP3.29
Rot. Bonds2

About 1-[3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophen-2-yl]ethanone

1-[3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophen-2-yl]ethanone (PubChem CID 131981925) has the molecular formula C13H11FO3S and a molecular weight of 266.29 g/mol. Its IUPAC name is 1-[3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophen-2-yl]ethanone
PubChem CID131981925
Molecular FormulaC13H11FO3S
Molecular Weight266.29 g/mol
Exact Mass266.04
IUPAC Name1-[3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophen-2-yl]ethanone
SMILESCC(=O)c1sc2c(F)cccc2c1C1OCCO1
InChIInChI=1S/C13H11FO3S/c1-7(15)11-10(13-16-5-6-17-13)8-3-2-4-9(14)12(8)18-11/h2-4,13H,5-6H2,1H3
InChIKeySKYWMUGHBBBYOZ-UHFFFAOYSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophen-2-yl]ethanone?
The IUPAC name of 1-[3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophen-2-yl]ethanone (CID 131981925) is 1-[3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophen-2-yl]ethanone is CC(=O)c1sc2c(F)cccc2c1C1OCCO1.
What is the InChIKey of 1-[3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophen-2-yl]ethanone?
The InChIKey is SKYWMUGHBBBYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO3S/c1-7(15)11-10(13-16-5-6-17-13)8-3-2-4-9(14)12(8)18-11/h2-4,13H,5-6H2,1H3.
What are the key properties of 1-[3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophen-2-yl]ethanone?
1-[3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophen-2-yl]ethanone has a molecular weight of 266.29 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophen-2-yl]ethanone is sourced from PubChem (CID 131981925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).