S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2-methylphenyl]phenyl]ethynyl]phenyl] ethanethioate

C33H24O2S2 — CID 102443913

IUPACS-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2-methylphenyl]phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(-c3ccc(C#Cc4ccc(SC(C)=O)cc4)cc3C)cc2)cc1
InChIInChI=1S/C33H24O2S2/c1-23-22-29(7-6-28-12-19-32(20-13-28)37-25(3)35)14-21-33(23)30-15-8-26(9-16-30)4-5-27-10-17-31(18-11-27)36-24(2)34/h8-22H,1-3H3
InChIKeyPYEFLEGYIPBJQT-UHFFFAOYSA-N
MW516.69 g/mol
LogP7.74
Rot. Bonds3

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

S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2-methylphenyl]phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 102443913) has the molecular formula C33H24O2S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2-methylphenyl]phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2-methylphenyl]phenyl]ethynyl]phenyl] ethanethioate
PubChem CID102443913
Molecular FormulaC33H24O2S2
Molecular Weight516.69 g/mol
Exact Mass516.12
IUPAC NameS-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2-methylphenyl]phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(-c3ccc(C#Cc4ccc(SC(C)=O)cc4)cc3C)cc2)cc1
InChIInChI=1S/C33H24O2S2/c1-23-22-29(7-6-28-12-19-32(20-13-28)37-25(3)35)14-21-33(23)30-15-8-26(9-16-30)4-5-27-10-17-31(18-11-27)36-24(2)34/h8-22H,1-3H3
InChIKeyPYEFLEGYIPBJQT-UHFFFAOYSA-N
XLogP7.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2-methylphenyl]phenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2-methylphenyl]phenyl]ethynyl]phenyl] ethanethioate (CID 102443913) is S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2-methylphenyl]phenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2-methylphenyl]phenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2-methylphenyl]phenyl]ethynyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2ccc(-c3ccc(C#Cc4ccc(SC(C)=O)cc4)cc3C)cc2)cc1.
What is the InChIKey of S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2-methylphenyl]phenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is PYEFLEGYIPBJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24O2S2/c1-23-22-29(7-6-28-12-19-32(20-13-28)37-25(3)35)14-21-33(23)30-15-8-26(9-16-30)4-5-27-10-17-31(18-11-27)36-24(2)34/h8-22H,1-3H3.
What are the key properties of S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2-methylphenyl]phenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2-methylphenyl]phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 516.69 g/mol, XLogP of 7.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2-methylphenyl]phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 102443913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).