dimethyl 2-[2-[4-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-ditelluretan-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate

C20H16O8S4Te2 — CID 101233669

About dimethyl 2-[2-[4-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-ditelluretan-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[2-[4-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-ditelluretan-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101233669) has the molecular formula C20H16O8S4Te2 and a molecular weight of 767.81 g/mol. Its IUPAC name is dimethyl 2-[2-[4-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-ditelluretan-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[2-[4-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-ditelluretan-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 101233669
• Molecular Formula: C20H16O8S4Te2
• Molecular Weight: 767.81 g/mol
• Exact Mass: 771.79
• IUPAC Name: dimethyl 2-[2-[4-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-ditelluretan-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=CC=c2[te]c(=CC=C3SC(C(=O)OC)=C(C(=O)OC)S3)[te]2)S1
• InChI: InChI=1S/C20H16O8S4Te2/c1-25-17(21)13-14(18(22)26-2)30-9(29-13)5-7-11-33-12(34-11)8-6-10-31-15(19(23)27-3)16(32-10)20(24)28-4/h5-8H,1-4H3/b11-7-,12-8+
• InChIKey: HGIRORPZUGDGKN-NTLHZVPKSA-N
• XLogP: 1.12
• TPSA: 105.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.81
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_one_A(1)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of dimethyl 2-[2-[4-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-ditelluretan-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate (CID 101233669) is dimethyl 2-[2-[4-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-ditelluretan-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate.

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

The canonical SMILES for dimethyl 2-[2-[4-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-ditelluretan-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC=c2[te]c(=CC=C3SC(C(=O)OC)=C(C(=O)OC)S3)[te]2)S1.

What is the InChIKey of dimethyl 2-[2-[4-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-ditelluretan-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate?

The InChIKey is HGIRORPZUGDGKN-NTLHZVPKSA-N. The full InChI is InChI=1S/C20H16O8S4Te2/c1-25-17(21)13-14(18(22)26-2)30-9(29-13)5-7-11-33-12(34-11)8-6-10-31-15(19(23)27-3)16(32-10)20(24)28-4/h5-8H,1-4H3/b11-7-,12-8+.

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

dimethyl 2-[2-[4-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-ditelluretan-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 767.81 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[2-[4-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-ditelluretan-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101233669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).