3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-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

C25H22N2S16 — CID 101098300

About 3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-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-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-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 101098300) has the molecular formula C25H22N2S16 and a molecular weight of 863.54 g/mol. Its IUPAC name is 3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-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-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-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: 101098300
• Molecular Formula: C25H22N2S16
• Molecular Weight: 863.54 g/mol
• Exact Mass: 861.73
• IUPAC Name: 3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-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: N#CCCSC1=C(SCCCSC2=C(SCCC#N)SC(=C3SC4=C(SCCS4)S3)S2)SC(=C2SC3=C(SCCS3)S2)S1
• InChI: InChI=1S/C25H22N2S16/c26-4-1-6-28-14-16(38-22(36-14)24-40-18-19(41-24)33-11-10-32-18)30-8-3-9-31-17-15(29-7-2-5-27)37-23(39-17)25-42-20-21(43-25)35-13-12-34-20/h1-3,6-13H2
• InChIKey: UJHKNEJNYWFVDP-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 47.58 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.54
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-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-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-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 101098300) is 3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-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-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-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-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-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 N#CCCSC1=C(SCCCSC2=C(SCCC#N)SC(=C3SC4=C(SCCS4)S3)S2)SC(=C2SC3=C(SCCS3)S2)S1.

What is the InChIKey of 3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-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 UJHKNEJNYWFVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2S16/c26-4-1-6-28-14-16(38-22(36-14)24-40-18-19(41-24)33-11-10-32-18)30-8-3-9-31-17-15(29-7-2-5-27)37-23(39-17)25-42-20-21(43-25)35-13-12-34-20/h1-3,6-13H2.

What are the key properties of 3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-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-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-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 863.54 g/mol, XLogP of 13.78, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[3-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-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 101098300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).