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

C24H16O3S3 — CID 70691170

IUPAC2-hydroxy-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(O)=C(Sc2ccccc2)C(=O)C(Sc2ccccc2)=C1Sc1ccccc1
InChIInChI=1S/C24H16O3S3/c25-19-20(26)23(29-17-12-6-2-7-13-17)24(30-18-14-8-3-9-15-18)21(27)22(19)28-16-10-4-1-5-11-16/h1-15,25H
InChIKeyMRNZAJLCLJEEKB-UHFFFAOYSA-N
MW448.59 g/mol
LogP6.50
Rot. Bonds6

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

2-hydroxy-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 70691170) has the molecular formula C24H16O3S3 and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-hydroxy-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID70691170
Molecular FormulaC24H16O3S3
Molecular Weight448.59 g/mol
Exact Mass448.03
IUPAC Name2-hydroxy-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(O)=C(Sc2ccccc2)C(=O)C(Sc2ccccc2)=C1Sc1ccccc1
InChIInChI=1S/C24H16O3S3/c25-19-20(26)23(29-17-12-6-2-7-13-17)24(30-18-14-8-3-9-15-18)21(27)22(19)28-16-10-4-1-5-11-16/h1-15,25H
InChIKeyMRNZAJLCLJEEKB-UHFFFAOYSA-N
XLogP6.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 56.50
H-Bond Donors ≤ 51
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-hydroxy-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hydroxy-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione (CID 70691170) is 2-hydroxy-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hydroxy-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hydroxy-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione is O=C1C(O)=C(Sc2ccccc2)C(=O)C(Sc2ccccc2)=C1Sc1ccccc1.
What is the InChIKey of 2-hydroxy-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is MRNZAJLCLJEEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O3S3/c25-19-20(26)23(29-17-12-6-2-7-13-17)24(30-18-14-8-3-9-15-18)21(27)22(19)28-16-10-4-1-5-11-16/h1-15,25H.
What are the key properties of 2-hydroxy-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione?
2-hydroxy-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 448.59 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,5,6-tris(phenylsulfanyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70691170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).