11-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]undecane-1-thiol

C20H30S9 — CID 101347308

About 11-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]undecane-1-thiol

11-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]undecane-1-thiol (PubChem CID 101347308) has the molecular formula C20H30S9 and a molecular weight of 559.06 g/mol. Its IUPAC name is 11-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]undecane-1-thiol.

Molecular Properties

• Compound Name: 11-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]undecane-1-thiol
• PubChem CID: 101347308
• Molecular Formula: C20H30S9
• Molecular Weight: 559.06 g/mol
• Exact Mass: 557.98
• IUPAC Name: 11-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]undecane-1-thiol
• SMILES: CSC1=C(SCCCCCCCCCCCS)SC(=C2SC3=C(SCCS3)S2)S1
• InChI: InChI=1S/C20H30S9/c1-22-15-16(23-12-10-8-6-4-2-3-5-7-9-11-21)27-19(26-15)20-28-17-18(29-20)25-14-13-24-17/h21H,2-14H2,1H3
• InChIKey: NZYYMSIDRHFAKS-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 0.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.06
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 11-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]undecane-1-thiol?

The IUPAC name of 11-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]undecane-1-thiol (CID 101347308) is 11-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]undecane-1-thiol.

What is the SMILES notation for 11-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]undecane-1-thiol?

The canonical SMILES for 11-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]undecane-1-thiol is CSC1=C(SCCCCCCCCCCCS)SC(=C2SC3=C(SCCS3)S2)S1.

What is the InChIKey of 11-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]undecane-1-thiol?

The InChIKey is NZYYMSIDRHFAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30S9/c1-22-15-16(23-12-10-8-6-4-2-3-5-7-9-11-21)27-19(26-15)20-28-17-18(29-20)25-14-13-24-17/h21H,2-14H2,1H3.

What are the key properties of 11-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]undecane-1-thiol?

11-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]undecane-1-thiol has a molecular weight of 559.06 g/mol, XLogP of 10.34, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]undecane-1-thiol is sourced from PubChem (CID 101347308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).