3,3-dioxobenzo[e][1,2]benzodithiol-1-one

C11H6O3S2 — CID 15868679

IUPAC3,3-dioxobenzo[e][1,2]benzodithiol-1-one
SMILESO=C1SS(=O)(=O)c2ccc3ccccc3c21
InChIInChI=1S/C11H6O3S2/c12-11-10-8-4-2-1-3-7(8)5-6-9(10)16(13,14)15-11/h1-6H
InChIKeyHFNCSGKXDLMPCY-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.42
Rot. Bonds

About 3,3-dioxobenzo[e][1,2]benzodithiol-1-one

3,3-dioxobenzo[e][1,2]benzodithiol-1-one (PubChem CID 15868679) has the molecular formula C11H6O3S2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3,3-dioxobenzo[e][1,2]benzodithiol-1-one.

Molecular Properties

Compound Name3,3-dioxobenzo[e][1,2]benzodithiol-1-one
PubChem CID15868679
Molecular FormulaC11H6O3S2
Molecular Weight250.30 g/mol
Exact Mass249.98
IUPAC Name3,3-dioxobenzo[e][1,2]benzodithiol-1-one
SMILESO=C1SS(=O)(=O)c2ccc3ccccc3c21
InChIInChI=1S/C11H6O3S2/c12-11-10-8-4-2-1-3-7(8)5-6-9(10)16(13,14)15-11/h1-6H
InChIKeyHFNCSGKXDLMPCY-UHFFFAOYSA-N
XLogP2.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dioxobenzo[e][1,2]benzodithiol-1-one?
The IUPAC name of 3,3-dioxobenzo[e][1,2]benzodithiol-1-one (CID 15868679) is 3,3-dioxobenzo[e][1,2]benzodithiol-1-one.
What is the SMILES notation for 3,3-dioxobenzo[e][1,2]benzodithiol-1-one?
The canonical SMILES for 3,3-dioxobenzo[e][1,2]benzodithiol-1-one is O=C1SS(=O)(=O)c2ccc3ccccc3c21.
What is the InChIKey of 3,3-dioxobenzo[e][1,2]benzodithiol-1-one?
The InChIKey is HFNCSGKXDLMPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6O3S2/c12-11-10-8-4-2-1-3-7(8)5-6-9(10)16(13,14)15-11/h1-6H.
What are the key properties of 3,3-dioxobenzo[e][1,2]benzodithiol-1-one?
3,3-dioxobenzo[e][1,2]benzodithiol-1-one has a molecular weight of 250.30 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dioxobenzo[e][1,2]benzodithiol-1-one is sourced from PubChem (CID 15868679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).