S-[4-[4-(4-acetylsulfanylphenyl)-2,5-dimethylphenyl]phenyl] ethanethioate

C24H22O2S2 — CID 45140709

IUPACS-[4-[4-(4-acetylsulfanylphenyl)-2,5-dimethylphenyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(-c2cc(C)c(-c3ccc(SC(C)=O)cc3)cc2C)cc1
InChIInChI=1S/C24H22O2S2/c1-15-13-24(20-7-11-22(12-8-20)28-18(4)26)16(2)14-23(15)19-5-9-21(10-6-19)27-17(3)25/h5-14H,1-4H3
InChIKeyUQZFNNFJIYNHBT-UHFFFAOYSA-N
MW406.57 g/mol
LogP6.91
Rot. Bonds4

About S-[4-[4-(4-acetylsulfanylphenyl)-2,5-dimethylphenyl]phenyl] ethanethioate

S-[4-[4-(4-acetylsulfanylphenyl)-2,5-dimethylphenyl]phenyl] ethanethioate (PubChem CID 45140709) has the molecular formula C24H22O2S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is S-[4-[4-(4-acetylsulfanylphenyl)-2,5-dimethylphenyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[4-(4-acetylsulfanylphenyl)-2,5-dimethylphenyl]phenyl] ethanethioate
PubChem CID45140709
Molecular FormulaC24H22O2S2
Molecular Weight406.57 g/mol
Exact Mass406.11
IUPAC NameS-[4-[4-(4-acetylsulfanylphenyl)-2,5-dimethylphenyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(-c2cc(C)c(-c3ccc(SC(C)=O)cc3)cc2C)cc1
InChIInChI=1S/C24H22O2S2/c1-15-13-24(20-7-11-22(12-8-20)28-18(4)26)16(2)14-23(15)19-5-9-21(10-6-19)27-17(3)25/h5-14H,1-4H3
InChIKeyUQZFNNFJIYNHBT-UHFFFAOYSA-N
XLogP6.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[4-(4-acetylsulfanylphenyl)-2,5-dimethylphenyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[4-(4-acetylsulfanylphenyl)-2,5-dimethylphenyl]phenyl] ethanethioate (CID 45140709) is S-[4-[4-(4-acetylsulfanylphenyl)-2,5-dimethylphenyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[4-(4-acetylsulfanylphenyl)-2,5-dimethylphenyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[4-(4-acetylsulfanylphenyl)-2,5-dimethylphenyl]phenyl] ethanethioate is CC(=O)Sc1ccc(-c2cc(C)c(-c3ccc(SC(C)=O)cc3)cc2C)cc1.
What is the InChIKey of S-[4-[4-(4-acetylsulfanylphenyl)-2,5-dimethylphenyl]phenyl] ethanethioate?
The InChIKey is UQZFNNFJIYNHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O2S2/c1-15-13-24(20-7-11-22(12-8-20)28-18(4)26)16(2)14-23(15)19-5-9-21(10-6-19)27-17(3)25/h5-14H,1-4H3.
What are the key properties of S-[4-[4-(4-acetylsulfanylphenyl)-2,5-dimethylphenyl]phenyl] ethanethioate?
S-[4-[4-(4-acetylsulfanylphenyl)-2,5-dimethylphenyl]phenyl] ethanethioate has a molecular weight of 406.57 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-(4-acetylsulfanylphenyl)-2,5-dimethylphenyl]phenyl] ethanethioate is sourced from PubChem (CID 45140709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).