3-[[5-[3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile

C34H33NS24 — CID 101192291

About 3-[[5-[3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile

3-[[5-[3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile (PubChem CID 101192291) has the molecular formula C34H33NS24 and a molecular weight of 1225.25 g/mol. Its IUPAC name is 3-[[5-[3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

Molecular Properties

• Compound Name: 3-[[5-[3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• PubChem CID: 101192291
• Molecular Formula: C34H33NS24
• Molecular Weight: 1225.25 g/mol
• Exact Mass: 1222.59
• IUPAC Name: 3-[[5-[3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• SMILES: CSC1=C(SC)SC(=C2SC(SCCCSC3=C(SC)SC(=C4SC5=C(SCCS5)S4)S3)=C(SCCCSC3=C(SCCC#N)SC(=C4SC5=C(SCCS5)S4)S3)S2)S1
• InChI: InChI=1S/C34H33NS24/c1-36-17-18(37-2)49-29(48-17)31-53-23(42-10-5-9-40-20-19(38-3)50-30(51-20)32-56-25-26(57-32)45-14-13-44-25)24(54-31)43-12-6-11-41-22-21(39-8-4-7-35)52-33(55-22)34-58-27-28(59-34)47-16-15-46-27/h4-6,8-16H2,1-3H3
• InChIKey: VVSJDRSWURNTEO-UHFFFAOYSA-N
• XLogP: 20.41
• TPSA: 23.79 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.25
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

The IUPAC name of 3-[[5-[3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile (CID 101192291) is 3-[[5-[3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

What is the SMILES notation for 3-[[5-[3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

The canonical SMILES for 3-[[5-[3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile is CSC1=C(SC)SC(=C2SC(SCCCSC3=C(SC)SC(=C4SC5=C(SCCS5)S4)S3)=C(SCCCSC3=C(SCCC#N)SC(=C4SC5=C(SCCS5)S4)S3)S2)S1.

What is the InChIKey of 3-[[5-[3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

The InChIKey is VVSJDRSWURNTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NS24/c1-36-17-18(37-2)49-29(48-17)31-53-23(42-10-5-9-40-20-19(38-3)50-30(51-20)32-56-25-26(57-32)45-14-13-44-25)24(54-31)43-12-6-11-41-22-21(39-8-4-7-35)52-33(55-22)34-58-27-28(59-34)47-16-15-46-27/h4-6,8-16H2,1-3H3.

What are the key properties of 3-[[5-[3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

3-[[5-[3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile has a molecular weight of 1225.25 g/mol, XLogP of 20.41, 18 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-[3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 101192291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).