5-fluoro-3-hydroxy-1-benzothiophene-6-carbonitrile

C9H4FNOS — CID 130839709

IUPAC5-fluoro-3-hydroxy-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc2scc(O)c2cc1F
InChIInChI=1S/C9H4FNOS/c10-7-2-6-8(12)4-13-9(6)1-5(7)3-11/h1-2,4,12H
InChIKeyBYYDJRZHZRKUIF-UHFFFAOYSA-N
MW193.20 g/mol
LogP2.62
Rot. Bonds

About 5-fluoro-3-hydroxy-1-benzothiophene-6-carbonitrile

5-fluoro-3-hydroxy-1-benzothiophene-6-carbonitrile (PubChem CID 130839709) has the molecular formula C9H4FNOS and a molecular weight of 193.20 g/mol. Its IUPAC name is 5-fluoro-3-hydroxy-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name5-fluoro-3-hydroxy-1-benzothiophene-6-carbonitrile
PubChem CID130839709
Molecular FormulaC9H4FNOS
Molecular Weight193.20 g/mol
Exact Mass193.00
IUPAC Name5-fluoro-3-hydroxy-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc2scc(O)c2cc1F
InChIInChI=1S/C9H4FNOS/c10-7-2-6-8(12)4-13-9(6)1-5(7)3-11/h1-2,4,12H
InChIKeyBYYDJRZHZRKUIF-UHFFFAOYSA-N
XLogP2.62
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-hydroxy-1-benzothiophene-6-carbonitrile?
The IUPAC name of 5-fluoro-3-hydroxy-1-benzothiophene-6-carbonitrile (CID 130839709) is 5-fluoro-3-hydroxy-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 5-fluoro-3-hydroxy-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 5-fluoro-3-hydroxy-1-benzothiophene-6-carbonitrile is N#Cc1cc2scc(O)c2cc1F.
What is the InChIKey of 5-fluoro-3-hydroxy-1-benzothiophene-6-carbonitrile?
The InChIKey is BYYDJRZHZRKUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4FNOS/c10-7-2-6-8(12)4-13-9(6)1-5(7)3-11/h1-2,4,12H.
What are the key properties of 5-fluoro-3-hydroxy-1-benzothiophene-6-carbonitrile?
5-fluoro-3-hydroxy-1-benzothiophene-6-carbonitrile has a molecular weight of 193.20 g/mol, XLogP of 2.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-hydroxy-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130839709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).