[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-one

C9H4OS4 — CID 10868915

IUPAC[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-one
SMILESO=c1sc2c(s1)Sc1ccccc1S2
InChIInChI=1S/C9H4OS4/c10-9-13-7-8(14-9)12-6-4-2-1-3-5(6)11-7/h1-4H
InChIKeyCLRRGTDCLBBSDG-UHFFFAOYSA-N
MW256.40 g/mol
LogP3.79
Rot. Bonds

About [1,3]dithiolo[4,5-b][1,4]benzodithiin-2-one

[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-one (PubChem CID 10868915) has the molecular formula C9H4OS4 and a molecular weight of 256.40 g/mol. Its IUPAC name is [1,3]dithiolo[4,5-b][1,4]benzodithiin-2-one.

Molecular Properties

Compound Name[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-one
PubChem CID10868915
Molecular FormulaC9H4OS4
Molecular Weight256.40 g/mol
Exact Mass255.91
IUPAC Name[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-one
SMILESO=c1sc2c(s1)Sc1ccccc1S2
InChIInChI=1S/C9H4OS4/c10-9-13-7-8(14-9)12-6-4-2-1-3-5(6)11-7/h1-4H
InChIKeyCLRRGTDCLBBSDG-UHFFFAOYSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1,3]dithiolo[4,5-b][1,4]benzodithiin-2-one?
The IUPAC name of [1,3]dithiolo[4,5-b][1,4]benzodithiin-2-one (CID 10868915) is [1,3]dithiolo[4,5-b][1,4]benzodithiin-2-one.
What is the SMILES notation for [1,3]dithiolo[4,5-b][1,4]benzodithiin-2-one?
The canonical SMILES for [1,3]dithiolo[4,5-b][1,4]benzodithiin-2-one is O=c1sc2c(s1)Sc1ccccc1S2.
What is the InChIKey of [1,3]dithiolo[4,5-b][1,4]benzodithiin-2-one?
The InChIKey is CLRRGTDCLBBSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4OS4/c10-9-13-7-8(14-9)12-6-4-2-1-3-5(6)11-7/h1-4H.
What are the key properties of [1,3]dithiolo[4,5-b][1,4]benzodithiin-2-one?
[1,3]dithiolo[4,5-b][1,4]benzodithiin-2-one has a molecular weight of 256.40 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3]dithiolo[4,5-b][1,4]benzodithiin-2-one is sourced from PubChem (CID 10868915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).