2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate

C24H32N2O6S8-2 — CID 102184672

About 2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate

2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate (PubChem CID 102184672) has the molecular formula C24H32N2O6S8-2 and a molecular weight of 701.06 g/mol. Its IUPAC name is 2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate.

Molecular Properties

• Compound Name: 2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate
• PubChem CID: 102184672
• Molecular Formula: C24H32N2O6S8-2
• Molecular Weight: 701.06 g/mol
• Exact Mass: 700.00
• IUPAC Name: 2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate
• SMILES: N#CCCSC1=C(SCCC#N)SC(=C2SC(SCCOCCOCC[O-])=C(SCCOCCOCC[O-])S2)S1
• InChI: InChI=1S/C24H32N2O6S8/c25-3-1-15-33-19-20(34-16-2-4-26)38-23(37-19)24-39-21(35-17-13-31-11-9-29-7-5-27)22(40-24)36-18-14-32-12-10-30-8-6-28/h1-2,5-18H2/q-2
• InChIKey: HYLBMCMGIFMXAQ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 130.62 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.06
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate?

The IUPAC name of 2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate (CID 102184672) is 2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate.

What is the SMILES notation for 2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate?

The canonical SMILES for 2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate is N#CCCSC1=C(SCCC#N)SC(=C2SC(SCCOCCOCC[O-])=C(SCCOCCOCC[O-])S2)S1.

What is the InChIKey of 2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate?

The InChIKey is HYLBMCMGIFMXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6S8/c25-3-1-15-33-19-20(34-16-2-4-26)38-23(37-19)24-39-21(35-17-13-31-11-9-29-7-5-27)22(40-24)36-18-14-32-12-10-30-8-6-28/h1-2,5-18H2/q-2.

What are the key properties of 2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate?

2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate has a molecular weight of 701.06 g/mol, XLogP of 4.87, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate is sourced from PubChem (CID 102184672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).