2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol

C24H40S8 — CID 177460538

About 2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol

2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol (PubChem CID 177460538) has the molecular formula C24H40S8 and a molecular weight of 585.12 g/mol. Its IUPAC name is 2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol.

Molecular Properties

• Compound Name: 2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
• PubChem CID: 177460538
• Molecular Formula: C24H40S8
• Molecular Weight: 585.12 g/mol
• Exact Mass: 584.09
• IUPAC Name: 2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
• SMILES: CCCCCCCCCSC1=C(SCCCCCCCCC)SC(=C2SC(S)=C(S)S2)S1
• InChI: InChI=1S/C24H40S8/c1-3-5-7-9-11-13-15-17-27-21-22(28-18-16-14-12-10-8-6-4-2)32-24(31-21)23-29-19(25)20(26)30-23/h25-26H,3-18H2,1-2H3
• InChIKey: HFLWRRGOBGSGTC-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 0.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.12
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol?

The IUPAC name of 2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol (CID 177460538) is 2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol.

What is the SMILES notation for 2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol?

The canonical SMILES for 2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol is CCCCCCCCCSC1=C(SCCCCCCCCC)SC(=C2SC(S)=C(S)S2)S1.

What is the InChIKey of 2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol?

The InChIKey is HFLWRRGOBGSGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40S8/c1-3-5-7-9-11-13-15-17-27-21-22(28-18-16-14-12-10-8-6-4-2)32-24(31-21)23-29-19(25)20(26)30-23/h25-26H,3-18H2,1-2H3.

What are the key properties of 2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol?

2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol has a molecular weight of 585.12 g/mol, XLogP of 12.15, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol is sourced from PubChem (CID 177460538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).