5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one

C19H8Br2OS — CID 126632985

IUPAC5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one
SMILESO=C1c2cc(Br)ccc2-c2c1cc(Br)c1c2sc2ccccc21
InChIInChI=1S/C19H8Br2OS/c20-9-5-6-10-12(7-9)18(22)13-8-14(21)17-11-3-1-2-4-15(11)23-19(17)16(10)13/h1-8H
InChIKeyBDVCISZATZQRNB-UHFFFAOYSA-N
MW444.15 g/mol
LogP6.79
Rot. Bonds

About 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one

5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one (PubChem CID 126632985) has the molecular formula C19H8Br2OS and a molecular weight of 444.15 g/mol. Its IUPAC name is 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one.

Molecular Properties

Compound Name5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one
PubChem CID126632985
Molecular FormulaC19H8Br2OS
Molecular Weight444.15 g/mol
Exact Mass441.87
IUPAC Name5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one
SMILESO=C1c2cc(Br)ccc2-c2c1cc(Br)c1c2sc2ccccc21
InChIInChI=1S/C19H8Br2OS/c20-9-5-6-10-12(7-9)18(22)13-8-14(21)17-11-3-1-2-4-15(11)23-19(17)16(10)13/h1-8H
InChIKeyBDVCISZATZQRNB-UHFFFAOYSA-N
XLogP6.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.15
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one?
The IUPAC name of 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one (CID 126632985) is 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one.
What is the SMILES notation for 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one?
The canonical SMILES for 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one is O=C1c2cc(Br)ccc2-c2c1cc(Br)c1c2sc2ccccc21.
What is the InChIKey of 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one?
The InChIKey is BDVCISZATZQRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8Br2OS/c20-9-5-6-10-12(7-9)18(22)13-8-14(21)17-11-3-1-2-4-15(11)23-19(17)16(10)13/h1-8H.
What are the key properties of 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one?
5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one has a molecular weight of 444.15 g/mol, XLogP of 6.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one is sourced from PubChem (CID 126632985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).