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

C21H11Cl2NO2S2 — CID 5279435

IUPAC6,7-bis[(4-chlorophenyl)sulfanyl]quinoline-5,8-dione
SMILESO=C1C(Sc2ccc(Cl)cc2)=C(Sc2ccc(Cl)cc2)C(=O)c2ncccc21
InChIInChI=1S/C21H11Cl2NO2S2/c22-12-3-7-14(8-4-12)27-20-18(25)16-2-1-11-24-17(16)19(26)21(20)28-15-9-5-13(23)6-10-15/h1-11H
InChIKeyZCBKOPPLUHIOOU-UHFFFAOYSA-N
MW444.36 g/mol
LogP6.56
Rot. Bonds4

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

6,7-bis[(4-chlorophenyl)sulfanyl]quinoline-5,8-dione (PubChem CID 5279435) has the molecular formula C21H11Cl2NO2S2 and a molecular weight of 444.36 g/mol. Its IUPAC name is 6,7-bis[(4-chlorophenyl)sulfanyl]quinoline-5,8-dione.

Molecular Properties

Compound Name6,7-bis[(4-chlorophenyl)sulfanyl]quinoline-5,8-dione
PubChem CID5279435
Molecular FormulaC21H11Cl2NO2S2
Molecular Weight444.36 g/mol
Exact Mass442.96
IUPAC Name6,7-bis[(4-chlorophenyl)sulfanyl]quinoline-5,8-dione
SMILESO=C1C(Sc2ccc(Cl)cc2)=C(Sc2ccc(Cl)cc2)C(=O)c2ncccc21
InChIInChI=1S/C21H11Cl2NO2S2/c22-12-3-7-14(8-4-12)27-20-18(25)16-2-1-11-24-17(16)19(26)21(20)28-15-9-5-13(23)6-10-15/h1-11H
InChIKeyZCBKOPPLUHIOOU-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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Related Compounds

S-(4-chlorophenyl) pyridine-2-carbothioate
CID 901068
5,8-Quinolinedione, 6,7-bis(phenylthio)-
CID 5279429
6-Methylamino-7-phenylsulfanyl-5,8-quinolinequinone
CID 46887941
7-Methylamino-6-phenylsulfanyl-5,8-quinolinequinone
CID 46887942
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[(3,4-dimethylphenyl)sulfanyl]quinoline-5,8-dione
CID 5279432
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[(3,4-dichlorophenyl)sulfanyl]quinoline-5,8-dione
CID 5279436
6,7-Bis[(2-fluorophenyl)sulfanyl]quinoline-5,8-dione
CID 5279437
6,7-Bis[(3-fluorophenyl)sulfanyl]quinoline-5,8-dione
CID 5279438

Frequently Asked Questions

What is the IUPAC name of 6,7-bis[(4-chlorophenyl)sulfanyl]quinoline-5,8-dione?
The IUPAC name of 6,7-bis[(4-chlorophenyl)sulfanyl]quinoline-5,8-dione (CID 5279435) is 6,7-bis[(4-chlorophenyl)sulfanyl]quinoline-5,8-dione.
What is the SMILES notation for 6,7-bis[(4-chlorophenyl)sulfanyl]quinoline-5,8-dione?
The canonical SMILES for 6,7-bis[(4-chlorophenyl)sulfanyl]quinoline-5,8-dione is O=C1C(Sc2ccc(Cl)cc2)=C(Sc2ccc(Cl)cc2)C(=O)c2ncccc21.
What is the InChIKey of 6,7-bis[(4-chlorophenyl)sulfanyl]quinoline-5,8-dione?
The InChIKey is ZCBKOPPLUHIOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2NO2S2/c22-12-3-7-14(8-4-12)27-20-18(25)16-2-1-11-24-17(16)19(26)21(20)28-15-9-5-13(23)6-10-15/h1-11H.
What are the key properties of 6,7-bis[(4-chlorophenyl)sulfanyl]quinoline-5,8-dione?
6,7-bis[(4-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[(4-chlorophenyl)sulfanyl]quinoline-5,8-dione is sourced from PubChem (CID 5279435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).