5-fluoro-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile

C10H6FNOS — CID 130839070

IUPAC5-fluoro-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2ccc(F)cc2c1CO
InChIInChI=1S/C10H6FNOS/c11-6-1-2-9-7(3-6)8(5-13)10(4-12)14-9/h1-3,13H,5H2
InChIKeyWLPWJXCQAAHRFM-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.40
Rot. Bonds1

About 5-fluoro-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile

5-fluoro-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile (PubChem CID 130839070) has the molecular formula C10H6FNOS and a molecular weight of 207.23 g/mol. Its IUPAC name is 5-fluoro-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name5-fluoro-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile
PubChem CID130839070
Molecular FormulaC10H6FNOS
Molecular Weight207.23 g/mol
Exact Mass207.02
IUPAC Name5-fluoro-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2ccc(F)cc2c1CO
InChIInChI=1S/C10H6FNOS/c11-6-1-2-9-7(3-6)8(5-13)10(4-12)14-9/h1-3,13H,5H2
InChIKeyWLPWJXCQAAHRFM-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile?
The IUPAC name of 5-fluoro-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile (CID 130839070) is 5-fluoro-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 5-fluoro-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 5-fluoro-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile is N#Cc1sc2ccc(F)cc2c1CO.
What is the InChIKey of 5-fluoro-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile?
The InChIKey is WLPWJXCQAAHRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNOS/c11-6-1-2-9-7(3-6)8(5-13)10(4-12)14-9/h1-3,13H,5H2.
What are the key properties of 5-fluoro-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile?
5-fluoro-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile has a molecular weight of 207.23 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 130839070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).