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

C20H18N2O2S7 — CID 122210139

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

3-[[5-ethylsulfanyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile (PubChem CID 122210139) has the molecular formula C20H18N2O2S7 and a molecular weight of 542.85 g/mol. Its IUPAC name is 3-[[5-ethylsulfanyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

Molecular Properties

• Compound Name: 3-[[5-ethylsulfanyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• PubChem CID: 122210139
• Molecular Formula: C20H18N2O2S7
• Molecular Weight: 542.85 g/mol
• Exact Mass: 541.94
• IUPAC Name: 3-[[5-ethylsulfanyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• SMILES: CCSC1=C(SCCC#N)SC(=C2Sc3cn(S(=O)(=O)c4ccc(C)cc4)cc3S2)S1
• InChI: InChI=1S/C20H18N2O2S7/c1-3-25-17-18(26-10-4-9-21)30-20(29-17)19-27-15-11-22(12-16(15)28-19)31(23,24)14-7-5-13(2)6-8-14/h5-8,11-12H,3-4,10H2,1-2H3
• InChIKey: UQCZTNLOWIRLTE-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 62.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.85
LogP ≤ 5	7.36
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-[[5-ethylsulfanyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

The IUPAC name of 3-[[5-ethylsulfanyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile (CID 122210139) is 3-[[5-ethylsulfanyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

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

The canonical SMILES for 3-[[5-ethylsulfanyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile is CCSC1=C(SCCC#N)SC(=C2Sc3cn(S(=O)(=O)c4ccc(C)cc4)cc3S2)S1.

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

The InChIKey is UQCZTNLOWIRLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S7/c1-3-25-17-18(26-10-4-9-21)30-20(29-17)19-27-15-11-22(12-16(15)28-19)31(23,24)14-7-5-13(2)6-8-14/h5-8,11-12H,3-4,10H2,1-2H3.

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

3-[[5-ethylsulfanyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile has a molecular weight of 542.85 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-ethylsulfanyl-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 122210139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).