dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-dimethoxybut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate

C20H20O10S4 — CID 101350898

About dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-dimethoxybut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-dimethoxybut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101350898) has the molecular formula C20H20O10S4 and a molecular weight of 548.64 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-dimethoxybut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-dimethoxybut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 101350898
• Molecular Formula: C20H20O10S4
• Molecular Weight: 548.64 g/mol
• Exact Mass: 547.99
• IUPAC Name: dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-dimethoxybut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=C/C(OC)=C(/C=C2SC(C(=O)OC)=C(C(=O)OC)S2)OC)S1
• InChI: InChI=1S/C20H20O10S4/c1-25-9(7-11-31-13(17(21)27-3)14(32-11)18(22)28-4)10(26-2)8-12-33-15(19(23)29-5)16(34-12)20(24)30-6/h7-8H,1-6H3/b10-9+
• InChIKey: NRQRWQWBDYFUKO-MDZDMXLPSA-N
• XLogP: 3.25
• TPSA: 123.66 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-dimethoxybut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate (CID 101350898) is dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-dimethoxybut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate.

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

The canonical SMILES for dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-dimethoxybut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C/C(OC)=C(/C=C2SC(C(=O)OC)=C(C(=O)OC)S2)OC)S1.

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

The InChIKey is NRQRWQWBDYFUKO-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20O10S4/c1-25-9(7-11-31-13(17(21)27-3)14(32-11)18(22)28-4)10(26-2)8-12-33-15(19(23)29-5)16(34-12)20(24)30-6/h7-8H,1-6H3/b10-9+.

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

dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-dimethoxybut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 548.64 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-dimethoxybut-2-enylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101350898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).