1,5-bis(benzylsulfanyl)anthracene-9,10-dione

C28H20O2S2 — CID 11026790

IUPAC1,5-bis(benzylsulfanyl)anthracene-9,10-dione
SMILESO=C1c2cccc(SCc3ccccc3)c2C(=O)c2cccc(SCc3ccccc3)c21
InChIInChI=1S/C28H20O2S2/c29-27-22-14-8-16-24(32-18-20-11-5-2-6-12-20)26(22)28(30)21-13-7-15-23(25(21)27)31-17-19-9-3-1-4-10-19/h1-16H,17-18H2
InChIKeyCOPUZQNXIHMMEQ-UHFFFAOYSA-N
MW452.60 g/mol
LogP7.05
Rot. Bonds6

About 1,5-bis(benzylsulfanyl)anthracene-9,10-dione

1,5-bis(benzylsulfanyl)anthracene-9,10-dione (PubChem CID 11026790) has the molecular formula C28H20O2S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1,5-bis(benzylsulfanyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-bis(benzylsulfanyl)anthracene-9,10-dione
PubChem CID11026790
Molecular FormulaC28H20O2S2
Molecular Weight452.60 g/mol
Exact Mass452.09
IUPAC Name1,5-bis(benzylsulfanyl)anthracene-9,10-dione
SMILESO=C1c2cccc(SCc3ccccc3)c2C(=O)c2cccc(SCc3ccccc3)c21
InChIInChI=1S/C28H20O2S2/c29-27-22-14-8-16-24(32-18-20-11-5-2-6-12-20)26(22)28(30)21-13-7-15-23(25(21)27)31-17-19-9-3-1-4-10-19/h1-16H,17-18H2
InChIKeyCOPUZQNXIHMMEQ-UHFFFAOYSA-N
XLogP7.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(benzylsulfanyl)anthracene-9,10-dione?
The IUPAC name of 1,5-bis(benzylsulfanyl)anthracene-9,10-dione (CID 11026790) is 1,5-bis(benzylsulfanyl)anthracene-9,10-dione.
What is the SMILES notation for 1,5-bis(benzylsulfanyl)anthracene-9,10-dione?
The canonical SMILES for 1,5-bis(benzylsulfanyl)anthracene-9,10-dione is O=C1c2cccc(SCc3ccccc3)c2C(=O)c2cccc(SCc3ccccc3)c21.
What is the InChIKey of 1,5-bis(benzylsulfanyl)anthracene-9,10-dione?
The InChIKey is COPUZQNXIHMMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O2S2/c29-27-22-14-8-16-24(32-18-20-11-5-2-6-12-20)26(22)28(30)21-13-7-15-23(25(21)27)31-17-19-9-3-1-4-10-19/h1-16H,17-18H2.
What are the key properties of 1,5-bis(benzylsulfanyl)anthracene-9,10-dione?
1,5-bis(benzylsulfanyl)anthracene-9,10-dione has a molecular weight of 452.60 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(benzylsulfanyl)anthracene-9,10-dione is sourced from PubChem (CID 11026790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).