1-bromoanthracene-9,10-dione;9H-thioxanthene 10-oxide

C27H17BrO3S — CID 121377574

IUPAC1-bromoanthracene-9,10-dione;9H-thioxanthene 10-oxide
SMILESO=C1c2ccccc2C(=O)c2c(Br)cccc21.O=S1c2ccccc2Cc2ccccc21
InChIInChI=1S/C14H7BrO2.C13H10OS/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16;14-15-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-7H;1-8H,9H2
InChIKeyJSQFGJBTNBHMHO-UHFFFAOYSA-N
MW501.40 g/mol
LogP5.98
Rot. Bonds

About 1-bromoanthracene-9,10-dione;9H-thioxanthene 10-oxide

1-bromoanthracene-9,10-dione;9H-thioxanthene 10-oxide (PubChem CID 121377574) has the molecular formula C27H17BrO3S and a molecular weight of 501.40 g/mol. Its IUPAC name is 1-bromoanthracene-9,10-dione;9H-thioxanthene 10-oxide.

Molecular Properties

Compound Name1-bromoanthracene-9,10-dione;9H-thioxanthene 10-oxide
PubChem CID121377574
Molecular FormulaC27H17BrO3S
Molecular Weight501.40 g/mol
Exact Mass500.01
IUPAC Name1-bromoanthracene-9,10-dione;9H-thioxanthene 10-oxide
SMILESO=C1c2ccccc2C(=O)c2c(Br)cccc21.O=S1c2ccccc2Cc2ccccc21
InChIInChI=1S/C14H7BrO2.C13H10OS/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16;14-15-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-7H;1-8H,9H2
InChIKeyJSQFGJBTNBHMHO-UHFFFAOYSA-N
XLogP5.98
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.40
LogP ≤ 55.98
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-bromoanthracene-9,10-dione;9H-thioxanthene 10-oxide?
The IUPAC name of 1-bromoanthracene-9,10-dione;9H-thioxanthene 10-oxide (CID 121377574) is 1-bromoanthracene-9,10-dione;9H-thioxanthene 10-oxide.
What is the SMILES notation for 1-bromoanthracene-9,10-dione;9H-thioxanthene 10-oxide?
The canonical SMILES for 1-bromoanthracene-9,10-dione;9H-thioxanthene 10-oxide is O=C1c2ccccc2C(=O)c2c(Br)cccc21.O=S1c2ccccc2Cc2ccccc21.
What is the InChIKey of 1-bromoanthracene-9,10-dione;9H-thioxanthene 10-oxide?
The InChIKey is JSQFGJBTNBHMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrO2.C13H10OS/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16;14-15-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-7H;1-8H,9H2.
What are the key properties of 1-bromoanthracene-9,10-dione;9H-thioxanthene 10-oxide?
1-bromoanthracene-9,10-dione;9H-thioxanthene 10-oxide has a molecular weight of 501.40 g/mol, XLogP of 5.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoanthracene-9,10-dione;9H-thioxanthene 10-oxide is sourced from PubChem (CID 121377574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).