[1,4]benzodithiino[3,2-b]thianthrene-6,13-dione

C18H8O2S4 — CID 13008087

IUPAC[1,4]benzodithiino[3,2-b]thianthrene-6,13-dione
SMILESO=c1c2sc3ccccc3sc2c(=O)c2sc3ccccc3sc12
InChIInChI=1S/C18H8O2S4/c19-13-15-16(22-10-6-2-1-5-9(10)21-15)14(20)18-17(13)23-11-7-3-4-8-12(11)24-18/h1-8H
InChIKeyCUOUYYBYEAELJJ-UHFFFAOYSA-N
MW384.53 g/mol
LogP5.83
Rot. Bonds

About [1,4]benzodithiino[3,2-b]thianthrene-6,13-dione

[1,4]benzodithiino[3,2-b]thianthrene-6,13-dione (PubChem CID 13008087) has the molecular formula C18H8O2S4 and a molecular weight of 384.53 g/mol. Its IUPAC name is [1,4]benzodithiino[3,2-b]thianthrene-6,13-dione.

Molecular Properties

Compound Name[1,4]benzodithiino[3,2-b]thianthrene-6,13-dione
PubChem CID13008087
Molecular FormulaC18H8O2S4
Molecular Weight384.53 g/mol
Exact Mass383.94
IUPAC Name[1,4]benzodithiino[3,2-b]thianthrene-6,13-dione
SMILESO=c1c2sc3ccccc3sc2c(=O)c2sc3ccccc3sc12
InChIInChI=1S/C18H8O2S4/c19-13-15-16(22-10-6-2-1-5-9(10)21-15)14(20)18-17(13)23-11-7-3-4-8-12(11)24-18/h1-8H
InChIKeyCUOUYYBYEAELJJ-UHFFFAOYSA-N
XLogP5.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,4]benzodithiino[3,2-b]thianthrene-6,13-dione?
The IUPAC name of [1,4]benzodithiino[3,2-b]thianthrene-6,13-dione (CID 13008087) is [1,4]benzodithiino[3,2-b]thianthrene-6,13-dione.
What is the SMILES notation for [1,4]benzodithiino[3,2-b]thianthrene-6,13-dione?
The canonical SMILES for [1,4]benzodithiino[3,2-b]thianthrene-6,13-dione is O=c1c2sc3ccccc3sc2c(=O)c2sc3ccccc3sc12.
What is the InChIKey of [1,4]benzodithiino[3,2-b]thianthrene-6,13-dione?
The InChIKey is CUOUYYBYEAELJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8O2S4/c19-13-15-16(22-10-6-2-1-5-9(10)21-15)14(20)18-17(13)23-11-7-3-4-8-12(11)24-18/h1-8H.
What are the key properties of [1,4]benzodithiino[3,2-b]thianthrene-6,13-dione?
[1,4]benzodithiino[3,2-b]thianthrene-6,13-dione has a molecular weight of 384.53 g/mol, XLogP of 5.83, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4]benzodithiino[3,2-b]thianthrene-6,13-dione is sourced from PubChem (CID 13008087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).