2-[5-(4-fluorophenyl)pentylsulfanyl]-5-formylbenzonitrile

C19H18FNOS — CID 90218768

IUPAC2-[5-(4-fluorophenyl)pentylsulfanyl]-5-formylbenzonitrile
SMILESN#Cc1cc(C=O)ccc1SCCCCCc1ccc(F)cc1
InChIInChI=1S/C19H18FNOS/c20-18-8-5-15(6-9-18)4-2-1-3-11-23-19-10-7-16(14-22)12-17(19)13-21/h5-10,12,14H,1-4,11H2
InChIKeyVJGXVWMNZMZJNW-UHFFFAOYSA-N
MW327.42 g/mol
LogP5.01
Rot. Bonds8

About 2-[5-(4-fluorophenyl)pentylsulfanyl]-5-formylbenzonitrile

2-[5-(4-fluorophenyl)pentylsulfanyl]-5-formylbenzonitrile (PubChem CID 90218768) has the molecular formula C19H18FNOS and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)pentylsulfanyl]-5-formylbenzonitrile.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)pentylsulfanyl]-5-formylbenzonitrile
PubChem CID90218768
Molecular FormulaC19H18FNOS
Molecular Weight327.42 g/mol
Exact Mass327.11
IUPAC Name2-[5-(4-fluorophenyl)pentylsulfanyl]-5-formylbenzonitrile
SMILESN#Cc1cc(C=O)ccc1SCCCCCc1ccc(F)cc1
InChIInChI=1S/C19H18FNOS/c20-18-8-5-15(6-9-18)4-2-1-3-11-23-19-10-7-16(14-22)12-17(19)13-21/h5-10,12,14H,1-4,11H2
InChIKeyVJGXVWMNZMZJNW-UHFFFAOYSA-N
XLogP5.01
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.42
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)pentylsulfanyl]-5-formylbenzonitrile?
The IUPAC name of 2-[5-(4-fluorophenyl)pentylsulfanyl]-5-formylbenzonitrile (CID 90218768) is 2-[5-(4-fluorophenyl)pentylsulfanyl]-5-formylbenzonitrile.
What is the SMILES notation for 2-[5-(4-fluorophenyl)pentylsulfanyl]-5-formylbenzonitrile?
The canonical SMILES for 2-[5-(4-fluorophenyl)pentylsulfanyl]-5-formylbenzonitrile is N#Cc1cc(C=O)ccc1SCCCCCc1ccc(F)cc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)pentylsulfanyl]-5-formylbenzonitrile?
The InChIKey is VJGXVWMNZMZJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNOS/c20-18-8-5-15(6-9-18)4-2-1-3-11-23-19-10-7-16(14-22)12-17(19)13-21/h5-10,12,14H,1-4,11H2.
What are the key properties of 2-[5-(4-fluorophenyl)pentylsulfanyl]-5-formylbenzonitrile?
2-[5-(4-fluorophenyl)pentylsulfanyl]-5-formylbenzonitrile has a molecular weight of 327.42 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)pentylsulfanyl]-5-formylbenzonitrile is sourced from PubChem (CID 90218768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).