S-[4-[2-[3-ethyl-4-[2-[3-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate

C34H23FOS — CID 101224416

IUPACS-[4-[2-[3-ethyl-4-[2-[3-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
SMILESCCc1cc(C#Cc2ccc(SC(C)=O)cc2)ccc1C#Cc1ccc(C#Cc2ccccc2)c(F)c1
InChIInChI=1S/C34H23FOS/c1-3-30-23-28(10-9-27-15-21-33(22-16-27)37-25(2)36)12-17-31(30)18-13-29-14-20-32(34(35)24-29)19-11-26-7-5-4-6-8-26/h4-8,12,14-17,20-24H,3H2,1-2H3
InChIKeyQGXAFSUMQDZALF-UHFFFAOYSA-N
MW498.62 g/mol
LogP7.23
Rot. Bonds2

About S-[4-[2-[3-ethyl-4-[2-[3-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate

S-[4-[2-[3-ethyl-4-[2-[3-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 101224416) has the molecular formula C34H23FOS and a molecular weight of 498.62 g/mol. Its IUPAC name is S-[4-[2-[3-ethyl-4-[2-[3-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[3-ethyl-4-[2-[3-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
PubChem CID101224416
Molecular FormulaC34H23FOS
Molecular Weight498.62 g/mol
Exact Mass498.15
IUPAC NameS-[4-[2-[3-ethyl-4-[2-[3-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
SMILESCCc1cc(C#Cc2ccc(SC(C)=O)cc2)ccc1C#Cc1ccc(C#Cc2ccccc2)c(F)c1
InChIInChI=1S/C34H23FOS/c1-3-30-23-28(10-9-27-15-21-33(22-16-27)37-25(2)36)12-17-31(30)18-13-29-14-20-32(34(35)24-29)19-11-26-7-5-4-6-8-26/h4-8,12,14-17,20-24H,3H2,1-2H3
InChIKeyQGXAFSUMQDZALF-UHFFFAOYSA-N
XLogP7.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[3-ethyl-4-[2-[3-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[3-ethyl-4-[2-[3-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate (CID 101224416) is S-[4-[2-[3-ethyl-4-[2-[3-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[3-ethyl-4-[2-[3-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[3-ethyl-4-[2-[3-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate is CCc1cc(C#Cc2ccc(SC(C)=O)cc2)ccc1C#Cc1ccc(C#Cc2ccccc2)c(F)c1.
What is the InChIKey of S-[4-[2-[3-ethyl-4-[2-[3-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is QGXAFSUMQDZALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23FOS/c1-3-30-23-28(10-9-27-15-21-33(22-16-27)37-25(2)36)12-17-31(30)18-13-29-14-20-32(34(35)24-29)19-11-26-7-5-4-6-8-26/h4-8,12,14-17,20-24H,3H2,1-2H3.
What are the key properties of S-[4-[2-[3-ethyl-4-[2-[3-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[3-ethyl-4-[2-[3-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 498.62 g/mol, XLogP of 7.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[3-ethyl-4-[2-[3-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 101224416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).