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

C16H12OS — CID 11118556

IUPACS-[4-(2-phenylethynyl)phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C16H12OS/c1-13(17)18-16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,1H3
InChIKeyHLRNPXBOQZKXQE-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.72
Rot. Bonds1

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

S-[4-(2-phenylethynyl)phenyl] ethanethioate (PubChem CID 11118556) has the molecular formula C16H12OS and a molecular weight of 252.34 g/mol. Its IUPAC name is S-[4-(2-phenylethynyl)phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-phenylethynyl)phenyl] ethanethioate
PubChem CID11118556
Molecular FormulaC16H12OS
Molecular Weight252.34 g/mol
Exact Mass252.06
IUPAC NameS-[4-(2-phenylethynyl)phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C16H12OS/c1-13(17)18-16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,1H3
InChIKeyHLRNPXBOQZKXQE-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.72
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-phenylethynyl)phenyl] ethanethioate?
The IUPAC name of S-[4-(2-phenylethynyl)phenyl] ethanethioate (CID 11118556) is S-[4-(2-phenylethynyl)phenyl] ethanethioate.
What is the SMILES notation for S-[4-(2-phenylethynyl)phenyl] ethanethioate?
The canonical SMILES for S-[4-(2-phenylethynyl)phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of S-[4-(2-phenylethynyl)phenyl] ethanethioate?
The InChIKey is HLRNPXBOQZKXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12OS/c1-13(17)18-16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,1H3.
What are the key properties of S-[4-(2-phenylethynyl)phenyl] ethanethioate?
S-[4-(2-phenylethynyl)phenyl] ethanethioate has a molecular weight of 252.34 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-phenylethynyl)phenyl] ethanethioate is sourced from PubChem (CID 11118556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).