[3-(4-methylsulfanylphenyl)sulfanylbenzoyl] 2-(4-methylsulfanylphenyl)sulfanylbenzoate

C28H22O3S4 — CID 56692255

IUPAC[3-(4-methylsulfanylphenyl)sulfanylbenzoyl] 2-(4-methylsulfanylphenyl)sulfanylbenzoate
SMILESCSc1ccc(Sc2cccc(C(=O)OC(=O)c3ccccc3Sc3ccc(SC)cc3)c2)cc1
InChIInChI=1S/C28H22O3S4/c1-32-20-10-14-22(15-11-20)34-24-7-5-6-19(18-24)27(29)31-28(30)25-8-3-4-9-26(25)35-23-16-12-21(33-2)13-17-23/h3-18H,1-2H3
InChIKeyMNDUWVUAVGZPNA-UHFFFAOYSA-N
MW534.75 g/mol
LogP8.43
Rot. Bonds8

About [3-(4-methylsulfanylphenyl)sulfanylbenzoyl] 2-(4-methylsulfanylphenyl)sulfanylbenzoate

[3-(4-methylsulfanylphenyl)sulfanylbenzoyl] 2-(4-methylsulfanylphenyl)sulfanylbenzoate (PubChem CID 56692255) has the molecular formula C28H22O3S4 and a molecular weight of 534.75 g/mol. Its IUPAC name is [3-(4-methylsulfanylphenyl)sulfanylbenzoyl] 2-(4-methylsulfanylphenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[3-(4-methylsulfanylphenyl)sulfanylbenzoyl] 2-(4-methylsulfanylphenyl)sulfanylbenzoate
PubChem CID56692255
Molecular FormulaC28H22O3S4
Molecular Weight534.75 g/mol
Exact Mass534.05
IUPAC Name[3-(4-methylsulfanylphenyl)sulfanylbenzoyl] 2-(4-methylsulfanylphenyl)sulfanylbenzoate
SMILESCSc1ccc(Sc2cccc(C(=O)OC(=O)c3ccccc3Sc3ccc(SC)cc3)c2)cc1
InChIInChI=1S/C28H22O3S4/c1-32-20-10-14-22(15-11-20)34-24-7-5-6-19(18-24)27(29)31-28(30)25-8-3-4-9-26(25)35-23-16-12-21(33-2)13-17-23/h3-18H,1-2H3
InChIKeyMNDUWVUAVGZPNA-UHFFFAOYSA-N
XLogP8.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylsulfanylphenyl)sulfanylbenzoyl] 2-(4-methylsulfanylphenyl)sulfanylbenzoate?
The IUPAC name of [3-(4-methylsulfanylphenyl)sulfanylbenzoyl] 2-(4-methylsulfanylphenyl)sulfanylbenzoate (CID 56692255) is [3-(4-methylsulfanylphenyl)sulfanylbenzoyl] 2-(4-methylsulfanylphenyl)sulfanylbenzoate.
What is the SMILES notation for [3-(4-methylsulfanylphenyl)sulfanylbenzoyl] 2-(4-methylsulfanylphenyl)sulfanylbenzoate?
The canonical SMILES for [3-(4-methylsulfanylphenyl)sulfanylbenzoyl] 2-(4-methylsulfanylphenyl)sulfanylbenzoate is CSc1ccc(Sc2cccc(C(=O)OC(=O)c3ccccc3Sc3ccc(SC)cc3)c2)cc1.
What is the InChIKey of [3-(4-methylsulfanylphenyl)sulfanylbenzoyl] 2-(4-methylsulfanylphenyl)sulfanylbenzoate?
The InChIKey is MNDUWVUAVGZPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O3S4/c1-32-20-10-14-22(15-11-20)34-24-7-5-6-19(18-24)27(29)31-28(30)25-8-3-4-9-26(25)35-23-16-12-21(33-2)13-17-23/h3-18H,1-2H3.
What are the key properties of [3-(4-methylsulfanylphenyl)sulfanylbenzoyl] 2-(4-methylsulfanylphenyl)sulfanylbenzoate?
[3-(4-methylsulfanylphenyl)sulfanylbenzoyl] 2-(4-methylsulfanylphenyl)sulfanylbenzoate has a molecular weight of 534.75 g/mol, XLogP of 8.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylsulfanylphenyl)sulfanylbenzoyl] 2-(4-methylsulfanylphenyl)sulfanylbenzoate is sourced from PubChem (CID 56692255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).