3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile

C24H34N2S8 — CID 102143834

About 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile

3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile (PubChem CID 102143834) has the molecular formula C24H34N2S8 and a molecular weight of 607.09 g/mol. Its IUPAC name is 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

Molecular Properties

• Compound Name: 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• PubChem CID: 102143834
• Molecular Formula: C24H34N2S8
• Molecular Weight: 607.09 g/mol
• Exact Mass: 606.05
• IUPAC Name: 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
• SMILES: CCCCCCSC1=C(SCCC#N)S/C(=C2\SC(SCCC#N)=C(SCCCCCC)S2)S1
• InChI: InChI=1S/C24H34N2S8/c1-3-5-7-9-15-27-19-21(29-17-11-13-25)33-23(31-19)24-32-20(28-16-10-8-6-4-2)22(34-24)30-18-12-14-26/h3-12,15-18H2,1-2H3/b24-23-
• InChIKey: VVWSDILTQQNABA-VHXPQNKSSA-N
• XLogP: 11.25
• TPSA: 47.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.09
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

The IUPAC name of 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile (CID 102143834) is 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

What is the SMILES notation for 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

The canonical SMILES for 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile is CCCCCCSC1=C(SCCC#N)S/C(=C2\SC(SCCC#N)=C(SCCCCCC)S2)S1.

What is the InChIKey of 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

The InChIKey is VVWSDILTQQNABA-VHXPQNKSSA-N. The full InChI is InChI=1S/C24H34N2S8/c1-3-5-7-9-15-27-19-21(29-17-11-13-25)33-23(31-19)24-32-20(28-16-10-8-6-4-2)22(34-24)30-18-12-14-26/h3-12,15-18H2,1-2H3/b24-23-.

What are the key properties of 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile?

3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile has a molecular weight of 607.09 g/mol, XLogP of 11.25, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 102143834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).