5-(4-methylphenyl)sulfonyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole

C24H18N2O4S6 — CID 11734640

About 5-(4-methylphenyl)sulfonyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole

5-(4-methylphenyl)sulfonyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole (PubChem CID 11734640) has the molecular formula C24H18N2O4S6 and a molecular weight of 590.82 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole.

Molecular Properties

• Compound Name: 5-(4-methylphenyl)sulfonyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole
• PubChem CID: 11734640
• Molecular Formula: C24H18N2O4S6
• Molecular Weight: 590.82 g/mol
• Exact Mass: 589.96
• IUPAC Name: 5-(4-methylphenyl)sulfonyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole
• SMILES: Cc1ccc(S(=O)(=O)n2cc3c(c2)SC(=C2Sc4cn(S(=O)(=O)c5ccc(C)cc5)cc4S2)S3)cc1
• InChI: InChI=1S/C24H18N2O4S6/c1-15-3-7-17(8-4-15)35(27,28)25-11-19-20(12-25)32-23(31-19)24-33-21-13-26(14-22(21)34-24)36(29,30)18-9-5-16(2)6-10-18/h3-14H,1-2H3
• InChIKey: MTDCVOGIJPBSDK-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 78.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.82
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole?

The IUPAC name of 5-(4-methylphenyl)sulfonyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole (CID 11734640) is 5-(4-methylphenyl)sulfonyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole.

What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole?

The canonical SMILES for 5-(4-methylphenyl)sulfonyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole is Cc1ccc(S(=O)(=O)n2cc3c(c2)SC(=C2Sc4cn(S(=O)(=O)c5ccc(C)cc5)cc4S2)S3)cc1.

What is the InChIKey of 5-(4-methylphenyl)sulfonyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole?

The InChIKey is MTDCVOGIJPBSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4S6/c1-15-3-7-17(8-4-15)35(27,28)25-11-19-20(12-25)32-23(31-19)24-33-21-13-26(14-22(21)34-24)36(29,30)18-9-5-16(2)6-10-18/h3-14H,1-2H3.

What are the key properties of 5-(4-methylphenyl)sulfonyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole?

5-(4-methylphenyl)sulfonyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole has a molecular weight of 590.82 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methylphenyl)sulfonyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole is sourced from PubChem (CID 11734640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).