1-bromo-5-phenylsulfanylanthracene-9,10-dione

C20H11BrO2S — CID 54447464

IUPAC1-bromo-5-phenylsulfanylanthracene-9,10-dione
SMILESO=C1c2cccc(Sc3ccccc3)c2C(=O)c2cccc(Br)c21
InChIInChI=1S/C20H11BrO2S/c21-15-10-4-8-13-17(15)19(22)14-9-5-11-16(18(14)20(13)23)24-12-6-2-1-3-7-12/h1-11H
InChIKeyWSNWILPRBBDBSB-UHFFFAOYSA-N
MW395.28 g/mol
LogP5.38
Rot. Bonds2

About 1-bromo-5-phenylsulfanylanthracene-9,10-dione

1-bromo-5-phenylsulfanylanthracene-9,10-dione (PubChem CID 54447464) has the molecular formula C20H11BrO2S and a molecular weight of 395.28 g/mol. Its IUPAC name is 1-bromo-5-phenylsulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-bromo-5-phenylsulfanylanthracene-9,10-dione
PubChem CID54447464
Molecular FormulaC20H11BrO2S
Molecular Weight395.28 g/mol
Exact Mass393.97
IUPAC Name1-bromo-5-phenylsulfanylanthracene-9,10-dione
SMILESO=C1c2cccc(Sc3ccccc3)c2C(=O)c2cccc(Br)c21
InChIInChI=1S/C20H11BrO2S/c21-15-10-4-8-13-17(15)19(22)14-9-5-11-16(18(14)20(13)23)24-12-6-2-1-3-7-12/h1-11H
InChIKeyWSNWILPRBBDBSB-UHFFFAOYSA-N
XLogP5.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.28
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-5-phenylsulfanylanthracene-9,10-dione?
The IUPAC name of 1-bromo-5-phenylsulfanylanthracene-9,10-dione (CID 54447464) is 1-bromo-5-phenylsulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-bromo-5-phenylsulfanylanthracene-9,10-dione?
The canonical SMILES for 1-bromo-5-phenylsulfanylanthracene-9,10-dione is O=C1c2cccc(Sc3ccccc3)c2C(=O)c2cccc(Br)c21.
What is the InChIKey of 1-bromo-5-phenylsulfanylanthracene-9,10-dione?
The InChIKey is WSNWILPRBBDBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrO2S/c21-15-10-4-8-13-17(15)19(22)14-9-5-11-16(18(14)20(13)23)24-12-6-2-1-3-7-12/h1-11H.
What are the key properties of 1-bromo-5-phenylsulfanylanthracene-9,10-dione?
1-bromo-5-phenylsulfanylanthracene-9,10-dione has a molecular weight of 395.28 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-phenylsulfanylanthracene-9,10-dione is sourced from PubChem (CID 54447464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).