3-chloro-6-fluoro-1-benzothiophene-4-carbonitrile

C9H3ClFNS — CID 130839132

IUPAC3-chloro-6-fluoro-1-benzothiophene-4-carbonitrile
SMILESN#Cc1cc(F)cc2scc(Cl)c12
InChIInChI=1S/C9H3ClFNS/c10-7-4-13-8-2-6(11)1-5(3-12)9(7)8/h1-2,4H
InChIKeyRYAPQWMBZLOMPE-UHFFFAOYSA-N
MW211.65 g/mol
LogP3.57
Rot. Bonds

About 3-chloro-6-fluoro-1-benzothiophene-4-carbonitrile

3-chloro-6-fluoro-1-benzothiophene-4-carbonitrile (PubChem CID 130839132) has the molecular formula C9H3ClFNS and a molecular weight of 211.65 g/mol. Its IUPAC name is 3-chloro-6-fluoro-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-fluoro-1-benzothiophene-4-carbonitrile
PubChem CID130839132
Molecular FormulaC9H3ClFNS
Molecular Weight211.65 g/mol
Exact Mass210.97
IUPAC Name3-chloro-6-fluoro-1-benzothiophene-4-carbonitrile
SMILESN#Cc1cc(F)cc2scc(Cl)c12
InChIInChI=1S/C9H3ClFNS/c10-7-4-13-8-2-6(11)1-5(3-12)9(7)8/h1-2,4H
InChIKeyRYAPQWMBZLOMPE-UHFFFAOYSA-N
XLogP3.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-1-benzothiophene-4-carbonitrile?
The IUPAC name of 3-chloro-6-fluoro-1-benzothiophene-4-carbonitrile (CID 130839132) is 3-chloro-6-fluoro-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 3-chloro-6-fluoro-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 3-chloro-6-fluoro-1-benzothiophene-4-carbonitrile is N#Cc1cc(F)cc2scc(Cl)c12.
What is the InChIKey of 3-chloro-6-fluoro-1-benzothiophene-4-carbonitrile?
The InChIKey is RYAPQWMBZLOMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClFNS/c10-7-4-13-8-2-6(11)1-5(3-12)9(7)8/h1-2,4H.
What are the key properties of 3-chloro-6-fluoro-1-benzothiophene-4-carbonitrile?
3-chloro-6-fluoro-1-benzothiophene-4-carbonitrile has a molecular weight of 211.65 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 130839132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).