S-[4-[2-[2,3-difluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate

C24H14F2OS — CID 118967983

IUPACS-[4-[2-[2,3-difluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(C#Cc3ccccc3)c(F)c2F)cc1
InChIInChI=1S/C24H14F2OS/c1-17(27)28-22-15-9-19(10-16-22)8-12-21-14-13-20(23(25)24(21)26)11-7-18-5-3-2-4-6-18/h2-6,9-10,13-16H,1H3
InChIKeyQIXNCLAGTWWSIC-UHFFFAOYSA-N
MW388.44 g/mol
LogP5.40
Rot. Bonds1

About S-[4-[2-[2,3-difluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate

S-[4-[2-[2,3-difluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 118967983) has the molecular formula C24H14F2OS and a molecular weight of 388.44 g/mol. Its IUPAC name is S-[4-[2-[2,3-difluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[2,3-difluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
PubChem CID118967983
Molecular FormulaC24H14F2OS
Molecular Weight388.44 g/mol
Exact Mass388.07
IUPAC NameS-[4-[2-[2,3-difluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(C#Cc3ccccc3)c(F)c2F)cc1
InChIInChI=1S/C24H14F2OS/c1-17(27)28-22-15-9-19(10-16-22)8-12-21-14-13-20(23(25)24(21)26)11-7-18-5-3-2-4-6-18/h2-6,9-10,13-16H,1H3
InChIKeyQIXNCLAGTWWSIC-UHFFFAOYSA-N
XLogP5.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.40
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-[2,3-difluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[2,3-difluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate (CID 118967983) is S-[4-[2-[2,3-difluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[2,3-difluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[2,3-difluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2ccc(C#Cc3ccccc3)c(F)c2F)cc1.
What is the InChIKey of S-[4-[2-[2,3-difluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is QIXNCLAGTWWSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F2OS/c1-17(27)28-22-15-9-19(10-16-22)8-12-21-14-13-20(23(25)24(21)26)11-7-18-5-3-2-4-6-18/h2-6,9-10,13-16H,1H3.
What are the key properties of S-[4-[2-[2,3-difluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[2,3-difluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 388.44 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[2,3-difluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 118967983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).