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

C32H22O2S2 — CID 10141872

IUPACS-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(-c3ccc(C#Cc4ccc(SC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H22O2S2/c1-23(33)35-31-19-11-27(12-20-31)5-3-25-7-15-29(16-8-25)30-17-9-26(10-18-30)4-6-28-13-21-32(22-14-28)36-24(2)34/h7-22H,1-2H3
InChIKeyPEIVFXAKFRPRNI-UHFFFAOYSA-N
MW502.66 g/mol
LogP7.43
Rot. Bonds3

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

S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 10141872) has the molecular formula C32H22O2S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] ethanethioate
PubChem CID10141872
Molecular FormulaC32H22O2S2
Molecular Weight502.66 g/mol
Exact Mass502.11
IUPAC NameS-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(-c3ccc(C#Cc4ccc(SC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H22O2S2/c1-23(33)35-31-19-11-27(12-20-31)5-3-25-7-15-29(16-8-25)30-17-9-26(10-18-30)4-6-28-13-21-32(22-14-28)36-24(2)34/h7-22H,1-2H3
InChIKeyPEIVFXAKFRPRNI-UHFFFAOYSA-N
XLogP7.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 57.43
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'}

Analyze S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] ethanethioate (CID 10141872) is S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2ccc(-c3ccc(C#Cc4ccc(SC(C)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is PEIVFXAKFRPRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O2S2/c1-23(33)35-31-19-11-27(12-20-31)5-3-25-7-15-29(16-8-25)30-17-9-26(10-18-30)4-6-28-13-21-32(22-14-28)36-24(2)34/h7-22H,1-2H3.
What are the key properties of S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[4-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 502.66 g/mol, XLogP of 7.43, 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]phenyl]phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 10141872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).