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

C10H4FNOS — CID 131003172

IUPAC3-fluoro-4-formyl-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc(C=O)c2c(F)csc2c1
InChIInChI=1S/C10H4FNOS/c11-8-5-14-9-2-6(3-12)1-7(4-13)10(8)9/h1-2,4-5H
InChIKeyFTICIXVUIXSVDO-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.72
Rot. Bonds1

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

3-fluoro-4-formyl-1-benzothiophene-6-carbonitrile (PubChem CID 131003172) has the molecular formula C10H4FNOS and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-fluoro-4-formyl-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name3-fluoro-4-formyl-1-benzothiophene-6-carbonitrile
PubChem CID131003172
Molecular FormulaC10H4FNOS
Molecular Weight205.21 g/mol
Exact Mass205.00
IUPAC Name3-fluoro-4-formyl-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc(C=O)c2c(F)csc2c1
InChIInChI=1S/C10H4FNOS/c11-8-5-14-9-2-6(3-12)1-7(4-13)10(8)9/h1-2,4-5H
InChIKeyFTICIXVUIXSVDO-UHFFFAOYSA-N
XLogP2.72
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-5-formylpyridine-3-carbonitrile
CID 121380176
3-bromo-4-hydroxy-1-benzothiophene-6-carbonitrile
CID 130901214
4-ethyl-3-fluoro-1-benzothiophene-5-carbaldehyde
CID 131146483
3,6-dibromo-1-benzothiophene-4-carbaldehyde
CID 131138177
2-fluoro-3-formyl-1-benzothiophene-6-carbonitrile
CID 131219662
4-formylnaphthalene-2-carbonitrile
CID 86010099
4-ethoxy-3,5-diformylbenzonitrile
CID 171031042
3-formyl-4-hydroxybenzonitrile
CID 11789350
4-chloro-3-formyl-1-benzothiophene-5-carbonitrile
CID 131080556
6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbaldehyde
CID 131096702
6-chloro-3-iodo-1-benzothiophene-4-carbaldehyde
CID 131190947
2-fluoro-4-formyl-5-hydroxybenzonitrile
CID 130063154

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-formyl-1-benzothiophene-6-carbonitrile?
The IUPAC name of 3-fluoro-4-formyl-1-benzothiophene-6-carbonitrile (CID 131003172) is 3-fluoro-4-formyl-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 3-fluoro-4-formyl-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 3-fluoro-4-formyl-1-benzothiophene-6-carbonitrile is N#Cc1cc(C=O)c2c(F)csc2c1.
What is the InChIKey of 3-fluoro-4-formyl-1-benzothiophene-6-carbonitrile?
The InChIKey is FTICIXVUIXSVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4FNOS/c11-8-5-14-9-2-6(3-12)1-7(4-13)10(8)9/h1-2,4-5H.
What are the key properties of 3-fluoro-4-formyl-1-benzothiophene-6-carbonitrile?
3-fluoro-4-formyl-1-benzothiophene-6-carbonitrile has a molecular weight of 205.21 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-formyl-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 131003172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).