2-[10-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]decyl]-1,3-dioxolane

C22H34O2S8 — CID 10603434

About 2-[10-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]decyl]-1,3-dioxolane

2-[10-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]decyl]-1,3-dioxolane (PubChem CID 10603434) has the molecular formula C22H34O2S8 and a molecular weight of 587.05 g/mol. Its IUPAC name is 2-[10-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]decyl]-1,3-dioxolane.

Molecular Properties

• Compound Name: 2-[10-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]decyl]-1,3-dioxolane
• PubChem CID: 10603434
• Molecular Formula: C22H34O2S8
• Molecular Weight: 587.05 g/mol
• Exact Mass: 586.03
• IUPAC Name: 2-[10-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]decyl]-1,3-dioxolane
• SMILES: CSC1=C(SC)SC(=C2SC(SC)=C(SCCCCCCCCCCC3OCCO3)S2)S1
• InChI: InChI=1S/C22H34O2S8/c1-25-17-18(26-2)30-21(29-17)22-31-19(27-3)20(32-22)28-15-11-9-7-5-4-6-8-10-12-16-23-13-14-24-16/h16H,4-15H2,1-3H3
• InChIKey: QVMCCGFFLWRUQN-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 18.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.05
LogP ≤ 5	10.03
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 2-[10-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]decyl]-1,3-dioxolane?

The IUPAC name of 2-[10-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]decyl]-1,3-dioxolane (CID 10603434) is 2-[10-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]decyl]-1,3-dioxolane.

What is the SMILES notation for 2-[10-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]decyl]-1,3-dioxolane?

The canonical SMILES for 2-[10-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]decyl]-1,3-dioxolane is CSC1=C(SC)SC(=C2SC(SC)=C(SCCCCCCCCCCC3OCCO3)S2)S1.

What is the InChIKey of 2-[10-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]decyl]-1,3-dioxolane?

The InChIKey is QVMCCGFFLWRUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2S8/c1-25-17-18(26-2)30-21(29-17)22-31-19(27-3)20(32-22)28-15-11-9-7-5-4-6-8-10-12-16-23-13-14-24-16/h16H,4-15H2,1-3H3.

What are the key properties of 2-[10-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]decyl]-1,3-dioxolane?

2-[10-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]decyl]-1,3-dioxolane has a molecular weight of 587.05 g/mol, XLogP of 10.03, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]decyl]-1,3-dioxolane is sourced from PubChem (CID 10603434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).