3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbonitrile

C12H8FNO2S — CID 90062254

IUPAC3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2c(F)cccc2c1C1OCCO1
InChIInChI=1S/C12H8FNO2S/c13-8-3-1-2-7-10(12-15-4-5-16-12)9(6-14)17-11(7)8/h1-3,12H,4-5H2
InChIKeyPPSQQWBEDDSLLR-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.96
Rot. Bonds1

About 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbonitrile

3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbonitrile (PubChem CID 90062254) has the molecular formula C12H8FNO2S and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbonitrile
PubChem CID90062254
Molecular FormulaC12H8FNO2S
Molecular Weight249.27 g/mol
Exact Mass249.03
IUPAC Name3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2c(F)cccc2c1C1OCCO1
InChIInChI=1S/C12H8FNO2S/c13-8-3-1-2-7-10(12-15-4-5-16-12)9(6-14)17-11(7)8/h1-3,12H,4-5H2
InChIKeyPPSQQWBEDDSLLR-UHFFFAOYSA-N
XLogP2.96
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbonitrile (CID 90062254) is 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbonitrile is N#Cc1sc2c(F)cccc2c1C1OCCO1.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbonitrile?
The InChIKey is PPSQQWBEDDSLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO2S/c13-8-3-1-2-7-10(12-15-4-5-16-12)9(6-14)17-11(7)8/h1-3,12H,4-5H2.
What are the key properties of 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbonitrile?
3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbonitrile has a molecular weight of 249.27 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 90062254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).