6,7-bis(methylsulfanyl)quinoline-5,8-dione

C11H9NO2S2 — CID 46861811

IUPAC6,7-bis(methylsulfanyl)quinoline-5,8-dione
SMILESCSC1=C(SC)C(=O)c2ncccc2C1=O
InChIInChI=1S/C11H9NO2S2/c1-15-10-8(13)6-4-3-5-12-7(6)9(14)11(10)16-2/h3-5H,1-2H3
InChIKeyMDGIUJGBCWOQCT-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.40
Rot. Bonds2

About 6,7-bis(methylsulfanyl)quinoline-5,8-dione

6,7-bis(methylsulfanyl)quinoline-5,8-dione (PubChem CID 46861811) has the molecular formula C11H9NO2S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 6,7-bis(methylsulfanyl)quinoline-5,8-dione.

Molecular Properties

Compound Name6,7-bis(methylsulfanyl)quinoline-5,8-dione
PubChem CID46861811
Molecular FormulaC11H9NO2S2
Molecular Weight251.33 g/mol
Exact Mass251.01
IUPAC Name6,7-bis(methylsulfanyl)quinoline-5,8-dione
SMILESCSC1=C(SC)C(=O)c2ncccc2C1=O
InChIInChI=1S/C11H9NO2S2/c1-15-10-8(13)6-4-3-5-12-7(6)9(14)11(10)16-2/h3-5H,1-2H3
InChIKeyMDGIUJGBCWOQCT-UHFFFAOYSA-N
XLogP2.40
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-bis(methylsulfanyl)quinoline-5,8-dione?
The IUPAC name of 6,7-bis(methylsulfanyl)quinoline-5,8-dione (CID 46861811) is 6,7-bis(methylsulfanyl)quinoline-5,8-dione.
What is the SMILES notation for 6,7-bis(methylsulfanyl)quinoline-5,8-dione?
The canonical SMILES for 6,7-bis(methylsulfanyl)quinoline-5,8-dione is CSC1=C(SC)C(=O)c2ncccc2C1=O.
What is the InChIKey of 6,7-bis(methylsulfanyl)quinoline-5,8-dione?
The InChIKey is MDGIUJGBCWOQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S2/c1-15-10-8(13)6-4-3-5-12-7(6)9(14)11(10)16-2/h3-5H,1-2H3.
What are the key properties of 6,7-bis(methylsulfanyl)quinoline-5,8-dione?
6,7-bis(methylsulfanyl)quinoline-5,8-dione has a molecular weight of 251.33 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(methylsulfanyl)quinoline-5,8-dione is sourced from PubChem (CID 46861811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).