dimethyl 2-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C17H16O4S9 — CID 102098883

About dimethyl 2-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 102098883) has the molecular formula C17H16O4S9 and a molecular weight of 572.91 g/mol. Its IUPAC name is dimethyl 2-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 102098883
• Molecular Formula: C17H16O4S9
• Molecular Weight: 572.91 g/mol
• Exact Mass: 571.85
• IUPAC Name: dimethyl 2-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: CCSC1=C(SCC)SC(=c2sc(=S)c(=C3SC(C(=O)OC)=C(C(=O)OC)S3)s2)S1
• InChI: InChI=1S/C17H16O4S9/c1-5-23-14-15(24-6-2)30-17(29-14)16-27-9(12(22)28-16)13-25-7(10(18)20-3)8(26-13)11(19)21-4/h5-6H2,1-4H3
• InChIKey: PCBQNWHXENRRMG-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 52.60 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.91
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The IUPAC name of dimethyl 2-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 102098883) is dimethyl 2-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 2-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 2-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is CCSC1=C(SCC)SC(=c2sc(=S)c(=C3SC(C(=O)OC)=C(C(=O)OC)S3)s2)S1.

What is the InChIKey of dimethyl 2-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The InChIKey is PCBQNWHXENRRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S9/c1-5-23-14-15(24-6-2)30-17(29-14)16-27-9(12(22)28-16)13-25-7(10(18)20-3)8(26-13)11(19)21-4/h5-6H2,1-4H3.

What are the key properties of dimethyl 2-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?

dimethyl 2-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 572.91 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[2-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 102098883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).