3-[[2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile

C19H16N2O2S7 — CID 10768525

About 3-[[2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile

3-[[2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile (PubChem CID 10768525) has the molecular formula C19H16N2O2S7 and a molecular weight of 528.82 g/mol. Its IUPAC name is 3-[[2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

Molecular Properties

• Compound Name: 3-[[2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• PubChem CID: 10768525
• Molecular Formula: C19H16N2O2S7
• Molecular Weight: 528.82 g/mol
• Exact Mass: 527.93
• IUPAC Name: 3-[[2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• SMILES: CSC1=C(SCCC#N)SC(=C2Sc3cn(S(=O)(=O)c4ccc(C)cc4)cc3S2)S1
• InChI: InChI=1S/C19H16N2O2S7/c1-12-4-6-13(7-5-12)30(22,23)21-10-14-15(11-21)27-18(26-14)19-28-16(24-2)17(29-19)25-9-3-8-20/h4-7,10-11H,3,9H2,1-2H3
• InChIKey: OKPVYWKKXLJUBT-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 62.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.82
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile (CID 10768525) is 3-[[2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

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

The canonical SMILES for 3-[[2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile is CSC1=C(SCCC#N)SC(=C2Sc3cn(S(=O)(=O)c4ccc(C)cc4)cc3S2)S1.

What is the InChIKey of 3-[[2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

The InChIKey is OKPVYWKKXLJUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S7/c1-12-4-6-13(7-5-12)30(22,23)21-10-14-15(11-21)27-18(26-14)19-28-16(24-2)17(29-19)25-9-3-8-20/h4-7,10-11H,3,9H2,1-2H3.

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

3-[[2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile has a molecular weight of 528.82 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 10768525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).