S-[4-[(E)-2-[4-[(E)-2-(4-acetylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl] ethanethioate

C26H22O2S2 — CID 11732745

IUPACS-[4-[(E)-2-[4-[(E)-2-(4-acetylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(/C=C/c2ccc(/C=C/c3ccc(SC(C)=O)cc3)cc2)cc1
InChIInChI=1S/C26H22O2S2/c1-19(27)29-25-15-11-23(12-16-25)9-7-21-3-5-22(6-4-21)8-10-24-13-17-26(18-14-24)30-20(2)28/h3-18H,1-2H3/b9-7+,10-8+
InChIKeyHPIXWDFXSWSWJG-FIFLTTCUSA-N
MW430.59 g/mol
LogP7.30
Rot. Bonds6

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

S-[4-[(E)-2-[4-[(E)-2-(4-acetylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl] ethanethioate (PubChem CID 11732745) has the molecular formula C26H22O2S2 and a molecular weight of 430.59 g/mol. Its IUPAC name is S-[4-[(E)-2-[4-[(E)-2-(4-acetylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[(E)-2-[4-[(E)-2-(4-acetylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl] ethanethioate
PubChem CID11732745
Molecular FormulaC26H22O2S2
Molecular Weight430.59 g/mol
Exact Mass430.11
IUPAC NameS-[4-[(E)-2-[4-[(E)-2-(4-acetylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(/C=C/c2ccc(/C=C/c3ccc(SC(C)=O)cc3)cc2)cc1
InChIInChI=1S/C26H22O2S2/c1-19(27)29-25-15-11-23(12-16-25)9-7-21-3-5-22(6-4-21)8-10-24-13-17-26(18-14-24)30-20(2)28/h3-18H,1-2H3/b9-7+,10-8+
InChIKeyHPIXWDFXSWSWJG-FIFLTTCUSA-N
XLogP7.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[4-[(E)-2-[4-[(E)-2-(4-acetylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[(E)-2-[4-[(E)-2-(4-acetylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl] ethanethioate (CID 11732745) is S-[4-[(E)-2-[4-[(E)-2-(4-acetylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[(E)-2-[4-[(E)-2-(4-acetylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[(E)-2-[4-[(E)-2-(4-acetylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl] ethanethioate is CC(=O)Sc1ccc(/C=C/c2ccc(/C=C/c3ccc(SC(C)=O)cc3)cc2)cc1.
What is the InChIKey of S-[4-[(E)-2-[4-[(E)-2-(4-acetylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl] ethanethioate?
The InChIKey is HPIXWDFXSWSWJG-FIFLTTCUSA-N. The full InChI is InChI=1S/C26H22O2S2/c1-19(27)29-25-15-11-23(12-16-25)9-7-21-3-5-22(6-4-21)8-10-24-13-17-26(18-14-24)30-20(2)28/h3-18H,1-2H3/b9-7+,10-8+.
What are the key properties of S-[4-[(E)-2-[4-[(E)-2-(4-acetylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl] ethanethioate?
S-[4-[(E)-2-[4-[(E)-2-(4-acetylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl] ethanethioate has a molecular weight of 430.59 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(E)-2-[4-[(E)-2-(4-acetylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl] ethanethioate is sourced from PubChem (CID 11732745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).