1,3-dibromo-6,7-difluorobenzo[f][2]benzothiole-4,9-dione

C12H2Br2F2O2S — CID 144549402

IUPAC1,3-dibromo-6,7-difluorobenzo[f][2]benzothiole-4,9-dione
SMILESO=C1c2cc(F)c(F)cc2C(=O)c2c(Br)sc(Br)c21
InChIInChI=1S/C12H2Br2F2O2S/c13-11-7-8(12(14)19-11)10(18)4-2-6(16)5(15)1-3(4)9(7)17/h1-2H
InChIKeyLSRTZGBQLUTXFE-UHFFFAOYSA-N
MW408.02 g/mol
LogP4.33
Rot. Bonds

About 1,3-dibromo-6,7-difluorobenzo[f][2]benzothiole-4,9-dione

1,3-dibromo-6,7-difluorobenzo[f][2]benzothiole-4,9-dione (PubChem CID 144549402) has the molecular formula C12H2Br2F2O2S and a molecular weight of 408.02 g/mol. Its IUPAC name is 1,3-dibromo-6,7-difluorobenzo[f][2]benzothiole-4,9-dione.

Molecular Properties

Compound Name1,3-dibromo-6,7-difluorobenzo[f][2]benzothiole-4,9-dione
PubChem CID144549402
Molecular FormulaC12H2Br2F2O2S
Molecular Weight408.02 g/mol
Exact Mass405.81
IUPAC Name1,3-dibromo-6,7-difluorobenzo[f][2]benzothiole-4,9-dione
SMILESO=C1c2cc(F)c(F)cc2C(=O)c2c(Br)sc(Br)c21
InChIInChI=1S/C12H2Br2F2O2S/c13-11-7-8(12(14)19-11)10(18)4-2-6(16)5(15)1-3(4)9(7)17/h1-2H
InChIKeyLSRTZGBQLUTXFE-UHFFFAOYSA-N
XLogP4.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.02
LogP ≤ 54.33
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 1,3-dibromo-6,7-difluorobenzo[f][2]benzothiole-4,9-dione?
The IUPAC name of 1,3-dibromo-6,7-difluorobenzo[f][2]benzothiole-4,9-dione (CID 144549402) is 1,3-dibromo-6,7-difluorobenzo[f][2]benzothiole-4,9-dione.
What is the SMILES notation for 1,3-dibromo-6,7-difluorobenzo[f][2]benzothiole-4,9-dione?
The canonical SMILES for 1,3-dibromo-6,7-difluorobenzo[f][2]benzothiole-4,9-dione is O=C1c2cc(F)c(F)cc2C(=O)c2c(Br)sc(Br)c21.
What is the InChIKey of 1,3-dibromo-6,7-difluorobenzo[f][2]benzothiole-4,9-dione?
The InChIKey is LSRTZGBQLUTXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Br2F2O2S/c13-11-7-8(12(14)19-11)10(18)4-2-6(16)5(15)1-3(4)9(7)17/h1-2H.
What are the key properties of 1,3-dibromo-6,7-difluorobenzo[f][2]benzothiole-4,9-dione?
1,3-dibromo-6,7-difluorobenzo[f][2]benzothiole-4,9-dione has a molecular weight of 408.02 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-6,7-difluorobenzo[f][2]benzothiole-4,9-dione is sourced from PubChem (CID 144549402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).