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

C24H20N2S16 — CID 101464822

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

3-[[5-[2-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile (PubChem CID 101464822) has the molecular formula C24H20N2S16 and a molecular weight of 849.51 g/mol. Its IUPAC name is 3-[[5-[2-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-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-[2-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• PubChem CID: 101464822
• Molecular Formula: C24H20N2S16
• Molecular Weight: 849.51 g/mol
• Exact Mass: 847.72
• IUPAC Name: 3-[[5-[2-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-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(SCCSC2=C(SCCC#N)SC(=C3SC4=C(SCCS4)S3)S2)SC(=C2SC3=C(SCCS3)S2)S1
• InChI: InChI=1S/C24H20N2S16/c25-3-1-5-27-13-15(37-21(35-13)23-39-17-18(40-23)32-10-9-31-17)29-7-8-30-16-14(28-6-2-4-26)36-22(38-16)24-41-19-20(42-24)34-12-11-33-19/h1-2,5-12H2
• InChIKey: PGLJFVBZMAGMSS-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 47.58 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.51
LogP ≤ 5	13.39
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-[2-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-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-[2-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile (CID 101464822) is 3-[[5-[2-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-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-[2-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-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-[2-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-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(SCCSC2=C(SCCC#N)SC(=C3SC4=C(SCCS4)S3)S2)SC(=C2SC3=C(SCCS3)S2)S1.

What is the InChIKey of 3-[[5-[2-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-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 PGLJFVBZMAGMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2S16/c25-3-1-5-27-13-15(37-21(35-13)23-39-17-18(40-23)32-10-9-31-17)29-7-8-30-16-14(28-6-2-4-26)36-22(38-16)24-41-19-20(42-24)34-12-11-33-19/h1-2,5-12H2.

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

3-[[5-[2-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-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 849.51 g/mol, XLogP of 13.39, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-[[5-(2-cyanoethylsulfanyl)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-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 101464822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).