3-[(Z)-2-[[2-[4-[[(Z)-2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylmethyl]-2-pyridinyl]-4-pyridinyl]methylsulfanyl]-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile

C22H22N4S8 — CID 88897409

About 3-[(Z)-2-[[2-[4-[[(Z)-2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylmethyl]-2-pyridinyl]-4-pyridinyl]methylsulfanyl]-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile

3-[(Z)-2-[[2-[4-[[(Z)-2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylmethyl]-2-pyridinyl]-4-pyridinyl]methylsulfanyl]-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile (PubChem CID 88897409) has the molecular formula C22H22N4S8 and a molecular weight of 598.98 g/mol. Its IUPAC name is 3-[(Z)-2-[[2-[4-[[(Z)-2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylmethyl]-2-pyridinyl]-4-pyridinyl]methylsulfanyl]-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile.

Molecular Properties

• Compound Name: 3-[(Z)-2-[[2-[4-[[(Z)-2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylmethyl]-2-pyridinyl]-4-pyridinyl]methylsulfanyl]-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile
• PubChem CID: 88897409
• Molecular Formula: C22H22N4S8
• Molecular Weight: 598.98 g/mol
• Exact Mass: 597.96
• IUPAC Name: 3-[(Z)-2-[[2-[4-[[(Z)-2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylmethyl]-2-pyridinyl]-4-pyridinyl]methylsulfanyl]-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile
• SMILES: N#CCCS/C(S)=C(/S)SCc1ccnc(-c2cc(CS/C(S)=C(/S)SCCC#N)ccn2)c1
• InChI: InChI=1S/C22H22N4S8/c23-5-1-9-31-19(27)21(29)33-13-15-3-7-25-17(11-15)18-12-16(4-8-26-18)14-34-22(30)20(28)32-10-2-6-24/h3-4,7-8,11-12,27-30H,1-2,9-10,13-14H2/b21-19-,22-20-
• InChIKey: HVJNMYNJQVRCDT-WRBBJXAJSA-N
• XLogP: 7.88
• TPSA: 73.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.98
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-[[2-[4-[[(Z)-2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylmethyl]-2-pyridinyl]-4-pyridinyl]methylsulfanyl]-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile?

The IUPAC name of 3-[(Z)-2-[[2-[4-[[(Z)-2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylmethyl]-2-pyridinyl]-4-pyridinyl]methylsulfanyl]-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile (CID 88897409) is 3-[(Z)-2-[[2-[4-[[(Z)-2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylmethyl]-2-pyridinyl]-4-pyridinyl]methylsulfanyl]-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile.

What is the SMILES notation for 3-[(Z)-2-[[2-[4-[[(Z)-2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylmethyl]-2-pyridinyl]-4-pyridinyl]methylsulfanyl]-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile?

The canonical SMILES for 3-[(Z)-2-[[2-[4-[[(Z)-2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylmethyl]-2-pyridinyl]-4-pyridinyl]methylsulfanyl]-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile is N#CCCS/C(S)=C(/S)SCc1ccnc(-c2cc(CS/C(S)=C(/S)SCCC#N)ccn2)c1.

What is the InChIKey of 3-[(Z)-2-[[2-[4-[[(Z)-2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylmethyl]-2-pyridinyl]-4-pyridinyl]methylsulfanyl]-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile?

The InChIKey is HVJNMYNJQVRCDT-WRBBJXAJSA-N. The full InChI is InChI=1S/C22H22N4S8/c23-5-1-9-31-19(27)21(29)33-13-15-3-7-25-17(11-15)18-12-16(4-8-26-18)14-34-22(30)20(28)32-10-2-6-24/h3-4,7-8,11-12,27-30H,1-2,9-10,13-14H2/b21-19-,22-20-.

What are the key properties of 3-[(Z)-2-[[2-[4-[[(Z)-2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylmethyl]-2-pyridinyl]-4-pyridinyl]methylsulfanyl]-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile?

3-[(Z)-2-[[2-[4-[[(Z)-2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylmethyl]-2-pyridinyl]-4-pyridinyl]methylsulfanyl]-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile has a molecular weight of 598.98 g/mol, XLogP of 7.88, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-2-[[2-[4-[[(Z)-2-(2-cyanoethylsulfanyl)-1,2-bis(sulfanyl)ethenyl]sulfanylmethyl]-2-pyridinyl]-4-pyridinyl]methylsulfanyl]-1,2-bis(sulfanyl)ethenyl]sulfanylpropanenitrile is sourced from PubChem (CID 88897409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).