4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile

C14H8FNOS — CID 90204565

IUPAC4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(F)cc2)c(C=O)c1
InChIInChI=1S/C14H8FNOS/c15-12-2-4-13(5-3-12)18-14-6-1-10(8-16)7-11(14)9-17/h1-7,9H
InChIKeyFHMPNCOJVIOUKG-UHFFFAOYSA-N
MW257.29 g/mol
LogP3.66
Rot. Bonds3

About 4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile

4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile (PubChem CID 90204565) has the molecular formula C14H8FNOS and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile
PubChem CID90204565
Molecular FormulaC14H8FNOS
Molecular Weight257.29 g/mol
Exact Mass257.03
IUPAC Name4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(F)cc2)c(C=O)c1
InChIInChI=1S/C14H8FNOS/c15-12-2-4-13(5-3-12)18-14-6-1-10(8-16)7-11(14)9-17/h1-7,9H
InChIKeyFHMPNCOJVIOUKG-UHFFFAOYSA-N
XLogP3.66
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile (CID 90204565) is 4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile is N#Cc1ccc(Sc2ccc(F)cc2)c(C=O)c1.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile?
The InChIKey is FHMPNCOJVIOUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FNOS/c15-12-2-4-13(5-3-12)18-14-6-1-10(8-16)7-11(14)9-17/h1-7,9H.
What are the key properties of 4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile?
4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile has a molecular weight of 257.29 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile is sourced from PubChem (CID 90204565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).