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

C24H16OS — CID 59029892

IUPACS-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C24H16OS/c1-19(25)26-24-17-15-23(16-18-24)14-13-22-11-9-21(10-12-22)8-7-20-5-3-2-4-6-20/h2-6,9-12,15-18H,1H3
InChIKeyZWLJTQTZLWBSFY-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.12
Rot. Bonds1

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

S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 59029892) has the molecular formula C24H16OS and a molecular weight of 352.46 g/mol. Its IUPAC name is S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
PubChem CID59029892
Molecular FormulaC24H16OS
Molecular Weight352.46 g/mol
Exact Mass352.09
IUPAC NameS-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C24H16OS/c1-19(25)26-24-17-15-23(16-18-24)14-13-22-11-9-21(10-12-22)8-7-20-5-3-2-4-6-20/h2-6,9-12,15-18H,1H3
InChIKeyZWLJTQTZLWBSFY-UHFFFAOYSA-N
XLogP5.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.12
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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Related Compounds

S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 10135429
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CID 101348270
S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate
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S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate
CID 102204329
S-[4-[2-[2-ethyl-4-(2-phenylethyl)phenyl]ethynyl]phenyl] ethanethioate
CID 89316664
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cyclopenta-1,3-diene;S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;iron(2+)
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S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 122371839
S-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl] ethanethioate;cyclopentane;iron
CID 87643577
S-(4-iodophenyl) ethanethioate
CID 11033177
1,1-bis[4-(2-phenylethynyl)phenyl]propan-2-one
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Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate (CID 59029892) is S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc1.
What is the InChIKey of S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is ZWLJTQTZLWBSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16OS/c1-19(25)26-24-17-15-23(16-18-24)14-13-22-11-9-21(10-12-22)8-7-20-5-3-2-4-6-20/h2-6,9-12,15-18H,1H3.
What are the key properties of S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 352.46 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 59029892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).