6,7-bis[(3-chlorophenyl)sulfanyl]quinoline-5,8-dione

C21H11Cl2NO2S2 — CID 5279434

IUPAC6,7-bis[(3-chlorophenyl)sulfanyl]quinoline-5,8-dione
SMILESO=C1C(Sc2cccc(Cl)c2)=C(Sc2cccc(Cl)c2)C(=O)c2ncccc21
InChIInChI=1S/C21H11Cl2NO2S2/c22-12-4-1-6-14(10-12)27-20-18(25)16-8-3-9-24-17(16)19(26)21(20)28-15-7-2-5-13(23)11-15/h1-11H
InChIKeyAOXCUXZZQYZLMI-UHFFFAOYSA-N
MW444.36 g/mol
LogP6.56
Rot. Bonds4

About 6,7-bis[(3-chlorophenyl)sulfanyl]quinoline-5,8-dione

6,7-bis[(3-chlorophenyl)sulfanyl]quinoline-5,8-dione (PubChem CID 5279434) has the molecular formula C21H11Cl2NO2S2 and a molecular weight of 444.36 g/mol. Its IUPAC name is 6,7-bis[(3-chlorophenyl)sulfanyl]quinoline-5,8-dione.

Molecular Properties

Compound Name6,7-bis[(3-chlorophenyl)sulfanyl]quinoline-5,8-dione
PubChem CID5279434
Molecular FormulaC21H11Cl2NO2S2
Molecular Weight444.36 g/mol
Exact Mass442.96
IUPAC Name6,7-bis[(3-chlorophenyl)sulfanyl]quinoline-5,8-dione
SMILESO=C1C(Sc2cccc(Cl)c2)=C(Sc2cccc(Cl)c2)C(=O)c2ncccc21
InChIInChI=1S/C21H11Cl2NO2S2/c22-12-4-1-6-14(10-12)27-20-18(25)16-8-3-9-24-17(16)19(26)21(20)28-15-7-2-5-13(23)11-15/h1-11H
InChIKeyAOXCUXZZQYZLMI-UHFFFAOYSA-N
XLogP6.56
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.36
LogP ≤ 56.56
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[(3-chlorophenyl)sulfanyl]quinoline-5,8-dione?
The IUPAC name of 6,7-bis[(3-chlorophenyl)sulfanyl]quinoline-5,8-dione (CID 5279434) is 6,7-bis[(3-chlorophenyl)sulfanyl]quinoline-5,8-dione.
What is the SMILES notation for 6,7-bis[(3-chlorophenyl)sulfanyl]quinoline-5,8-dione?
The canonical SMILES for 6,7-bis[(3-chlorophenyl)sulfanyl]quinoline-5,8-dione is O=C1C(Sc2cccc(Cl)c2)=C(Sc2cccc(Cl)c2)C(=O)c2ncccc21.
What is the InChIKey of 6,7-bis[(3-chlorophenyl)sulfanyl]quinoline-5,8-dione?
The InChIKey is AOXCUXZZQYZLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2NO2S2/c22-12-4-1-6-14(10-12)27-20-18(25)16-8-3-9-24-17(16)19(26)21(20)28-15-7-2-5-13(23)11-15/h1-11H.
What are the key properties of 6,7-bis[(3-chlorophenyl)sulfanyl]quinoline-5,8-dione?
6,7-bis[(3-chlorophenyl)sulfanyl]quinoline-5,8-dione has a molecular weight of 444.36 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis[(3-chlorophenyl)sulfanyl]quinoline-5,8-dione is sourced from PubChem (CID 5279434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).