4-fluorobenzenethiol;4-fluoro-3-formylbenzonitrile;4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile

C28H17F3N2O2S2 — CID 161117835

IUPAC4-fluorobenzenethiol;4-fluoro-3-formylbenzonitrile;4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile
SMILESFc1ccc(S)cc1.N#Cc1ccc(F)c(C=O)c1.N#Cc1ccc(Sc2ccc(F)cc2)c(C=O)c1
InChIInChI=1S/C14H8FNOS.C8H4FNO.C6H5FS/c15-12-2-4-13(5-3-12)18-14-6-1-10(8-16)7-11(14)9-17;9-8-2-1-6(4-10)3-7(8)5-11;7-5-1-3-6(8)4-2-5/h1-7,9H;1-3,5H;1-4,8H
InChIKeyUKNZXWWCMBEYND-UHFFFAOYSA-N
MW534.58 g/mol
LogP7.29
Rot. Bonds4

About 4-fluorobenzenethiol;4-fluoro-3-formylbenzonitrile;4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile

4-fluorobenzenethiol;4-fluoro-3-formylbenzonitrile;4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile (PubChem CID 161117835) has the molecular formula C28H17F3N2O2S2 and a molecular weight of 534.58 g/mol. Its IUPAC name is 4-fluorobenzenethiol;4-fluoro-3-formylbenzonitrile;4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile.

Molecular Properties

Compound Name4-fluorobenzenethiol;4-fluoro-3-formylbenzonitrile;4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile
PubChem CID161117835
Molecular FormulaC28H17F3N2O2S2
Molecular Weight534.58 g/mol
Exact Mass534.07
IUPAC Name4-fluorobenzenethiol;4-fluoro-3-formylbenzonitrile;4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile
SMILESFc1ccc(S)cc1.N#Cc1ccc(F)c(C=O)c1.N#Cc1ccc(Sc2ccc(F)cc2)c(C=O)c1
InChIInChI=1S/C14H8FNOS.C8H4FNO.C6H5FS/c15-12-2-4-13(5-3-12)18-14-6-1-10(8-16)7-11(14)9-17;9-8-2-1-6(4-10)3-7(8)5-11;7-5-1-3-6(8)4-2-5/h1-7,9H;1-3,5H;1-4,8H
InChIKeyUKNZXWWCMBEYND-UHFFFAOYSA-N
XLogP7.29
TPSA81.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzenethiol;4-fluoro-3-formylbenzonitrile;4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile?
The IUPAC name of 4-fluorobenzenethiol;4-fluoro-3-formylbenzonitrile;4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile (CID 161117835) is 4-fluorobenzenethiol;4-fluoro-3-formylbenzonitrile;4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile.
What is the SMILES notation for 4-fluorobenzenethiol;4-fluoro-3-formylbenzonitrile;4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile?
The canonical SMILES for 4-fluorobenzenethiol;4-fluoro-3-formylbenzonitrile;4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile is Fc1ccc(S)cc1.N#Cc1ccc(F)c(C=O)c1.N#Cc1ccc(Sc2ccc(F)cc2)c(C=O)c1.
What is the InChIKey of 4-fluorobenzenethiol;4-fluoro-3-formylbenzonitrile;4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile?
The InChIKey is UKNZXWWCMBEYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FNOS.C8H4FNO.C6H5FS/c15-12-2-4-13(5-3-12)18-14-6-1-10(8-16)7-11(14)9-17;9-8-2-1-6(4-10)3-7(8)5-11;7-5-1-3-6(8)4-2-5/h1-7,9H;1-3,5H;1-4,8H.
What are the key properties of 4-fluorobenzenethiol;4-fluoro-3-formylbenzonitrile;4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile?
4-fluorobenzenethiol;4-fluoro-3-formylbenzonitrile;4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile has a molecular weight of 534.58 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzenethiol;4-fluoro-3-formylbenzonitrile;4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile is sourced from PubChem (CID 161117835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).