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

C21H17N3O2S7 — CID 10555012

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

3-[[5-(2-cyanoethylsulfanyl)-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile (PubChem CID 10555012) has the molecular formula C21H17N3O2S7 and a molecular weight of 567.86 g/mol. Its IUPAC name is 3-[[5-(2-cyanoethylsulfanyl)-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-(2-cyanoethylsulfanyl)-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• PubChem CID: 10555012
• Molecular Formula: C21H17N3O2S7
• Molecular Weight: 567.86 g/mol
• Exact Mass: 566.94
• IUPAC Name: 3-[[5-(2-cyanoethylsulfanyl)-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• SMILES: Cc1ccc(S(=O)(=O)n2cc3c(c2)SC(=C2SC(SCCC#N)=C(SCCC#N)S2)S3)cc1
• InChI: InChI=1S/C21H17N3O2S7/c1-14-4-6-15(7-5-14)33(25,26)24-12-16-17(13-24)30-20(29-16)21-31-18(27-10-2-8-22)19(32-21)28-11-3-9-23/h4-7,12-13H,2-3,10-11H2,1H3
• InChIKey: GIPCJBQCAFXAHN-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 86.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.86
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-cyanoethylsulfanyl)-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-(2-cyanoethylsulfanyl)-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile (CID 10555012) is 3-[[5-(2-cyanoethylsulfanyl)-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-(2-cyanoethylsulfanyl)-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-(2-cyanoethylsulfanyl)-2-[5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile is Cc1ccc(S(=O)(=O)n2cc3c(c2)SC(=C2SC(SCCC#N)=C(SCCC#N)S2)S3)cc1.

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

The InChIKey is GIPCJBQCAFXAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S7/c1-14-4-6-15(7-5-14)33(25,26)24-12-16-17(13-24)30-20(29-16)21-31-18(27-10-2-8-22)19(32-21)28-11-3-9-23/h4-7,12-13H,2-3,10-11H2,1H3.

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

3-[[5-(2-cyanoethylsulfanyl)-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 567.86 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(2-cyanoethylsulfanyl)-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 10555012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).