1,6-dibromo-10,10-dioxothioxanthen-9-one

C13H6Br2O3S — CID 135133754

IUPAC1,6-dibromo-10,10-dioxothioxanthen-9-one
SMILESO=C1c2ccc(Br)cc2S(=O)(=O)c2cccc(Br)c21
InChIInChI=1S/C13H6Br2O3S/c14-7-4-5-8-11(6-7)19(17,18)10-3-1-2-9(15)12(10)13(8)16/h1-6H
InChIKeyVFEHWRJQKQOLBG-UHFFFAOYSA-N
MW402.06 g/mol
LogP3.59
Rot. Bonds

About 1,6-dibromo-10,10-dioxothioxanthen-9-one

1,6-dibromo-10,10-dioxothioxanthen-9-one (PubChem CID 135133754) has the molecular formula C13H6Br2O3S and a molecular weight of 402.06 g/mol. Its IUPAC name is 1,6-dibromo-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name1,6-dibromo-10,10-dioxothioxanthen-9-one
PubChem CID135133754
Molecular FormulaC13H6Br2O3S
Molecular Weight402.06 g/mol
Exact Mass399.84
IUPAC Name1,6-dibromo-10,10-dioxothioxanthen-9-one
SMILESO=C1c2ccc(Br)cc2S(=O)(=O)c2cccc(Br)c21
InChIInChI=1S/C13H6Br2O3S/c14-7-4-5-8-11(6-7)19(17,18)10-3-1-2-9(15)12(10)13(8)16/h1-6H
InChIKeyVFEHWRJQKQOLBG-UHFFFAOYSA-N
XLogP3.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.06
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,6-dibromo-10,10-dioxothioxanthen-9-one?
The IUPAC name of 1,6-dibromo-10,10-dioxothioxanthen-9-one (CID 135133754) is 1,6-dibromo-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 1,6-dibromo-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 1,6-dibromo-10,10-dioxothioxanthen-9-one is O=C1c2ccc(Br)cc2S(=O)(=O)c2cccc(Br)c21.
What is the InChIKey of 1,6-dibromo-10,10-dioxothioxanthen-9-one?
The InChIKey is VFEHWRJQKQOLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2O3S/c14-7-4-5-8-11(6-7)19(17,18)10-3-1-2-9(15)12(10)13(8)16/h1-6H.
What are the key properties of 1,6-dibromo-10,10-dioxothioxanthen-9-one?
1,6-dibromo-10,10-dioxothioxanthen-9-one has a molecular weight of 402.06 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dibromo-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 135133754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).