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

C24H15FOS — CID 91309929

IUPACS-[4-[2-[2-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2F)cc1
InChIInChI=1S/C24H15FOS/c1-18(26)27-23-15-11-20(12-16-23)9-13-22-14-10-21(17-24(22)25)8-7-19-5-3-2-4-6-19/h2-6,10-12,14-17H,1H3
InChIKeyADDJMWYPPNVWCR-UHFFFAOYSA-N
MW370.45 g/mol
LogP5.26
Rot. Bonds1

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

S-[4-[2-[2-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 91309929) has the molecular formula C24H15FOS and a molecular weight of 370.45 g/mol. Its IUPAC name is S-[4-[2-[2-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[2-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
PubChem CID91309929
Molecular FormulaC24H15FOS
Molecular Weight370.45 g/mol
Exact Mass370.08
IUPAC NameS-[4-[2-[2-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2F)cc1
InChIInChI=1S/C24H15FOS/c1-18(26)27-23-15-11-20(12-16-23)9-13-22-14-10-21(17-24(22)25)8-7-19-5-3-2-4-6-19/h2-6,10-12,14-17H,1H3
InChIKeyADDJMWYPPNVWCR-UHFFFAOYSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.26
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-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[2-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate (CID 91309929) is S-[4-[2-[2-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[2-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[2-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2F)cc1.
What is the InChIKey of S-[4-[2-[2-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is ADDJMWYPPNVWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FOS/c1-18(26)27-23-15-11-20(12-16-23)9-13-22-14-10-21(17-24(22)25)8-7-19-5-3-2-4-6-19/h2-6,10-12,14-17H,1H3.
What are the key properties of S-[4-[2-[2-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[2-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 370.45 g/mol, XLogP of 5.26, 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-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 91309929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).