8-bromo-2-propanoylbenzo[f][1]benzothiole-4,9-dione

C15H9BrO3S — CID 127026853

IUPAC8-bromo-2-propanoylbenzo[f][1]benzothiole-4,9-dione
SMILESCCC(=O)c1cc2c(s1)C(=O)c1c(Br)cccc1C2=O
InChIInChI=1S/C15H9BrO3S/c1-2-10(17)11-6-8-13(18)7-4-3-5-9(16)12(7)14(19)15(8)20-11/h3-6H,2H2,1H3
InChIKeyAMKIIPGDXPHULB-UHFFFAOYSA-N
MW349.21 g/mol
LogP3.88
Rot. Bonds2

About 8-bromo-2-propanoylbenzo[f][1]benzothiole-4,9-dione

8-bromo-2-propanoylbenzo[f][1]benzothiole-4,9-dione (PubChem CID 127026853) has the molecular formula C15H9BrO3S and a molecular weight of 349.21 g/mol. Its IUPAC name is 8-bromo-2-propanoylbenzo[f][1]benzothiole-4,9-dione.

Molecular Properties

Compound Name8-bromo-2-propanoylbenzo[f][1]benzothiole-4,9-dione
PubChem CID127026853
Molecular FormulaC15H9BrO3S
Molecular Weight349.21 g/mol
Exact Mass347.95
IUPAC Name8-bromo-2-propanoylbenzo[f][1]benzothiole-4,9-dione
SMILESCCC(=O)c1cc2c(s1)C(=O)c1c(Br)cccc1C2=O
InChIInChI=1S/C15H9BrO3S/c1-2-10(17)11-6-8-13(18)7-4-3-5-9(16)12(7)14(19)15(8)20-11/h3-6H,2H2,1H3
InChIKeyAMKIIPGDXPHULB-UHFFFAOYSA-N
XLogP3.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 53.88
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 8-bromo-2-propanoylbenzo[f][1]benzothiole-4,9-dione?
The IUPAC name of 8-bromo-2-propanoylbenzo[f][1]benzothiole-4,9-dione (CID 127026853) is 8-bromo-2-propanoylbenzo[f][1]benzothiole-4,9-dione.
What is the SMILES notation for 8-bromo-2-propanoylbenzo[f][1]benzothiole-4,9-dione?
The canonical SMILES for 8-bromo-2-propanoylbenzo[f][1]benzothiole-4,9-dione is CCC(=O)c1cc2c(s1)C(=O)c1c(Br)cccc1C2=O.
What is the InChIKey of 8-bromo-2-propanoylbenzo[f][1]benzothiole-4,9-dione?
The InChIKey is AMKIIPGDXPHULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrO3S/c1-2-10(17)11-6-8-13(18)7-4-3-5-9(16)12(7)14(19)15(8)20-11/h3-6H,2H2,1H3.
What are the key properties of 8-bromo-2-propanoylbenzo[f][1]benzothiole-4,9-dione?
8-bromo-2-propanoylbenzo[f][1]benzothiole-4,9-dione has a molecular weight of 349.21 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-propanoylbenzo[f][1]benzothiole-4,9-dione is sourced from PubChem (CID 127026853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).