2,3,5,6-tetrakis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione

C30H20O2S4 — CID 70682758

IUPAC2,3,5,6-tetrakis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Sc2ccccc2)=C(Sc2ccccc2)C(=O)C(Sc2ccccc2)=C1Sc1ccccc1
InChIInChI=1S/C30H20O2S4/c31-25-27(33-21-13-5-1-6-14-21)28(34-22-15-7-2-8-16-22)26(32)30(36-24-19-11-4-12-20-24)29(25)35-23-17-9-3-10-18-23/h1-20H
InChIKeyCKBKZOGXBHNFFU-UHFFFAOYSA-N
MW540.76 g/mol
LogP8.73
Rot. Bonds8

About 2,3,5,6-tetrakis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione

2,3,5,6-tetrakis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 70682758) has the molecular formula C30H20O2S4 and a molecular weight of 540.76 g/mol. Its IUPAC name is 2,3,5,6-tetrakis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5,6-tetrakis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID70682758
Molecular FormulaC30H20O2S4
Molecular Weight540.76 g/mol
Exact Mass540.03
IUPAC Name2,3,5,6-tetrakis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Sc2ccccc2)=C(Sc2ccccc2)C(=O)C(Sc2ccccc2)=C1Sc1ccccc1
InChIInChI=1S/C30H20O2S4/c31-25-27(33-21-13-5-1-6-14-21)28(34-22-15-7-2-8-16-22)26(32)30(36-24-19-11-4-12-20-24)29(25)35-23-17-9-3-10-18-23/h1-20H
InChIKeyCKBKZOGXBHNFFU-UHFFFAOYSA-N
XLogP8.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.76
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrakis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5,6-tetrakis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione (CID 70682758) is 2,3,5,6-tetrakis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5,6-tetrakis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5,6-tetrakis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione is O=C1C(Sc2ccccc2)=C(Sc2ccccc2)C(=O)C(Sc2ccccc2)=C1Sc1ccccc1.
What is the InChIKey of 2,3,5,6-tetrakis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is CKBKZOGXBHNFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20O2S4/c31-25-27(33-21-13-5-1-6-14-21)28(34-22-15-7-2-8-16-22)26(32)30(36-24-19-11-4-12-20-24)29(25)35-23-17-9-3-10-18-23/h1-20H.
What are the key properties of 2,3,5,6-tetrakis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
2,3,5,6-tetrakis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 540.76 g/mol, XLogP of 8.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrakis(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70682758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).