6,7-bis[(3,4-dichlorophenyl)sulfanyl]quinoline-5,8-dione

C21H9Cl4NO2S2 — CID 5279436

IUPAC6,7-bis[(3,4-dichlorophenyl)sulfanyl]quinoline-5,8-dione
SMILESO=C1C(Sc2ccc(Cl)c(Cl)c2)=C(Sc2ccc(Cl)c(Cl)c2)C(=O)c2ncccc21
InChIInChI=1S/C21H9Cl4NO2S2/c22-13-5-3-10(8-15(13)24)29-20-18(27)12-2-1-7-26-17(12)19(28)21(20)30-11-4-6-14(23)16(25)9-11/h1-9H
InChIKeyMUYKLWKZOULUFX-UHFFFAOYSA-N
MW513.25 g/mol
LogP7.87
Rot. Bonds4

About 6,7-bis[(3,4-dichlorophenyl)sulfanyl]quinoline-5,8-dione

6,7-bis[(3,4-dichlorophenyl)sulfanyl]quinoline-5,8-dione (PubChem CID 5279436) has the molecular formula C21H9Cl4NO2S2 and a molecular weight of 513.25 g/mol. Its IUPAC name is 6,7-bis[(3,4-dichlorophenyl)sulfanyl]quinoline-5,8-dione.

Molecular Properties

Compound Name6,7-bis[(3,4-dichlorophenyl)sulfanyl]quinoline-5,8-dione
PubChem CID5279436
Molecular FormulaC21H9Cl4NO2S2
Molecular Weight513.25 g/mol
Exact Mass510.88
IUPAC Name6,7-bis[(3,4-dichlorophenyl)sulfanyl]quinoline-5,8-dione
SMILESO=C1C(Sc2ccc(Cl)c(Cl)c2)=C(Sc2ccc(Cl)c(Cl)c2)C(=O)c2ncccc21
InChIInChI=1S/C21H9Cl4NO2S2/c22-13-5-3-10(8-15(13)24)29-20-18(27)12-2-1-7-26-17(12)19(28)21(20)30-11-4-6-14(23)16(25)9-11/h1-9H
InChIKeyMUYKLWKZOULUFX-UHFFFAOYSA-N
XLogP7.87
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.25
LogP ≤ 57.87
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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Related Compounds

5,8-Quinolinedione, 6,7-bis(phenylthio)-
CID 5279429
6,7-Bis(p-tolylsulfanyl)quinoline-5,8-dione
CID 5279430
6,7-Bis(m-tolylsulfanyl)quinoline-5,8-dione
CID 5279431
6,7-Bis[(2-chlorophenyl)sulfanyl]quinoline-5,8-dione
CID 5279433
6,7-Bis[(3-chlorophenyl)sulfanyl]quinoline-5,8-dione
CID 5279434
6,7-Bis[(4-chlorophenyl)sulfanyl]quinoline-5,8-dione
CID 5279435
6,7-Bis[(2-fluorophenyl)sulfanyl]quinoline-5,8-dione
CID 5279437
6,7-Bis[(3-fluorophenyl)sulfanyl]quinoline-5,8-dione
CID 5279438
6,7-Bis[(4-fluorophenyl)sulfanyl]quinoline-5,8-dione
CID 5279439
6,7-Bis[(2,4-difluorophenyl)sulfanyl]quinoline-5,8-dione
CID 5279440
6,7-Bis[(4-ethylphenyl)sulfanyl]quinoline-5,8-dione
CID 5279441
2-Chloro-6,7-bis[(4-chlorophenyl)sulfanyl]-4-methyl-quinoline-5,8-dione
CID 5279444

Frequently Asked Questions

What is the IUPAC name of 6,7-bis[(3,4-dichlorophenyl)sulfanyl]quinoline-5,8-dione?
The IUPAC name of 6,7-bis[(3,4-dichlorophenyl)sulfanyl]quinoline-5,8-dione (CID 5279436) is 6,7-bis[(3,4-dichlorophenyl)sulfanyl]quinoline-5,8-dione.
What is the SMILES notation for 6,7-bis[(3,4-dichlorophenyl)sulfanyl]quinoline-5,8-dione?
The canonical SMILES for 6,7-bis[(3,4-dichlorophenyl)sulfanyl]quinoline-5,8-dione is O=C1C(Sc2ccc(Cl)c(Cl)c2)=C(Sc2ccc(Cl)c(Cl)c2)C(=O)c2ncccc21.
What is the InChIKey of 6,7-bis[(3,4-dichlorophenyl)sulfanyl]quinoline-5,8-dione?
The InChIKey is MUYKLWKZOULUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9Cl4NO2S2/c22-13-5-3-10(8-15(13)24)29-20-18(27)12-2-1-7-26-17(12)19(28)21(20)30-11-4-6-14(23)16(25)9-11/h1-9H.
What are the key properties of 6,7-bis[(3,4-dichlorophenyl)sulfanyl]quinoline-5,8-dione?
6,7-bis[(3,4-dichlorophenyl)sulfanyl]quinoline-5,8-dione has a molecular weight of 513.25 g/mol, XLogP of 7.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis[(3,4-dichlorophenyl)sulfanyl]quinoline-5,8-dione is sourced from PubChem (CID 5279436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).