S-[4-[2-[4-[2-(3-tert-butyl-5-formyl-4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate

C29H24O3S — CID 11812444

IUPACS-[4-[2-[4-[2-(3-tert-butyl-5-formyl-4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(C#Cc3cc(C=O)c(O)c(C(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C29H24O3S/c1-20(31)33-26-15-13-23(14-16-26)10-9-21-5-7-22(8-6-21)11-12-24-17-25(19-30)28(32)27(18-24)29(2,3)4/h5-8,13-19,32H,1-4H3
InChIKeyONLOUMGHCPQLGJ-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.94
Rot. Bonds2

About S-[4-[2-[4-[2-(3-tert-butyl-5-formyl-4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate

S-[4-[2-[4-[2-(3-tert-butyl-5-formyl-4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 11812444) has the molecular formula C29H24O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is S-[4-[2-[4-[2-(3-tert-butyl-5-formyl-4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[4-[2-(3-tert-butyl-5-formyl-4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
PubChem CID11812444
Molecular FormulaC29H24O3S
Molecular Weight452.58 g/mol
Exact Mass452.14
IUPAC NameS-[4-[2-[4-[2-(3-tert-butyl-5-formyl-4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(C#Cc3cc(C=O)c(O)c(C(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C29H24O3S/c1-20(31)33-26-15-13-23(14-16-26)10-9-21-5-7-22(8-6-21)11-12-24-17-25(19-30)28(32)27(18-24)29(2,3)4/h5-8,13-19,32H,1-4H3
InChIKeyONLOUMGHCPQLGJ-UHFFFAOYSA-N
XLogP5.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[2-(3-tert-butyl-5-formyl-4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[4-[2-(3-tert-butyl-5-formyl-4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate (CID 11812444) is S-[4-[2-[4-[2-(3-tert-butyl-5-formyl-4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[4-[2-(3-tert-butyl-5-formyl-4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[4-[2-(3-tert-butyl-5-formyl-4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2ccc(C#Cc3cc(C=O)c(O)c(C(C)(C)C)c3)cc2)cc1.
What is the InChIKey of S-[4-[2-[4-[2-(3-tert-butyl-5-formyl-4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is ONLOUMGHCPQLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O3S/c1-20(31)33-26-15-13-23(14-16-26)10-9-21-5-7-22(8-6-21)11-12-24-17-25(19-30)28(32)27(18-24)29(2,3)4/h5-8,13-19,32H,1-4H3.
What are the key properties of S-[4-[2-[4-[2-(3-tert-butyl-5-formyl-4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[4-[2-(3-tert-butyl-5-formyl-4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 452.58 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[4-[2-(3-tert-butyl-5-formyl-4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 11812444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).