2-(2-fluoro-5-hydroxy-1-benzothiophen-4-yl)acetonitrile

C10H6FNOS — CID 130855296

IUPAC2-(2-fluoro-5-hydroxy-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1c(O)ccc2sc(F)cc12
InChIInChI=1S/C10H6FNOS/c11-10-5-7-6(3-4-12)8(13)1-2-9(7)14-10/h1-2,5,13H,3H2
InChIKeyYAZOLBROFDIOQX-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.81
Rot. Bonds1

About 2-(2-fluoro-5-hydroxy-1-benzothiophen-4-yl)acetonitrile

2-(2-fluoro-5-hydroxy-1-benzothiophen-4-yl)acetonitrile (PubChem CID 130855296) has the molecular formula C10H6FNOS and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-(2-fluoro-5-hydroxy-1-benzothiophen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-fluoro-5-hydroxy-1-benzothiophen-4-yl)acetonitrile
PubChem CID130855296
Molecular FormulaC10H6FNOS
Molecular Weight207.23 g/mol
Exact Mass207.02
IUPAC Name2-(2-fluoro-5-hydroxy-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1c(O)ccc2sc(F)cc12
InChIInChI=1S/C10H6FNOS/c11-10-5-7-6(3-4-12)8(13)1-2-9(7)14-10/h1-2,5,13H,3H2
InChIKeyYAZOLBROFDIOQX-UHFFFAOYSA-N
XLogP2.81
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-hydroxy-1-benzothiophen-4-yl)acetonitrile?
The IUPAC name of 2-(2-fluoro-5-hydroxy-1-benzothiophen-4-yl)acetonitrile (CID 130855296) is 2-(2-fluoro-5-hydroxy-1-benzothiophen-4-yl)acetonitrile.
What is the SMILES notation for 2-(2-fluoro-5-hydroxy-1-benzothiophen-4-yl)acetonitrile?
The canonical SMILES for 2-(2-fluoro-5-hydroxy-1-benzothiophen-4-yl)acetonitrile is N#CCc1c(O)ccc2sc(F)cc12.
What is the InChIKey of 2-(2-fluoro-5-hydroxy-1-benzothiophen-4-yl)acetonitrile?
The InChIKey is YAZOLBROFDIOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNOS/c11-10-5-7-6(3-4-12)8(13)1-2-9(7)14-10/h1-2,5,13H,3H2.
What are the key properties of 2-(2-fluoro-5-hydroxy-1-benzothiophen-4-yl)acetonitrile?
2-(2-fluoro-5-hydroxy-1-benzothiophen-4-yl)acetonitrile has a molecular weight of 207.23 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-hydroxy-1-benzothiophen-4-yl)acetonitrile is sourced from PubChem (CID 130855296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).