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

C18H16O8S4 — CID 13120079

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

dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 13120079) has the molecular formula C18H16O8S4 and a molecular weight of 488.59 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]but-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]but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 13120079
• Molecular Formula: C18H16O8S4
• Molecular Weight: 488.59 g/mol
• Exact Mass: 487.97
• IUPAC Name: dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=C/C=C/C=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
• InChI: InChI=1S/C18H16O8S4/c1-23-15(19)11-12(16(20)24-2)28-9(27-11)7-5-6-8-10-29-13(17(21)25-3)14(30-10)18(22)26-4/h5-8H,1-4H3/b6-5+
• InChIKey: VZBNKENBJAZTJX-AATRIKPKSA-N
• XLogP: 3.30
• TPSA: 105.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	3.30
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'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]but-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]but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate (CID 13120079) is dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]but-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]but-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]but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C/C=C/C=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1.

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

The InChIKey is VZBNKENBJAZTJX-AATRIKPKSA-N. The full InChI is InChI=1S/C18H16O8S4/c1-23-15(19)11-12(16(20)24-2)28-9(27-11)7-5-6-8-10-29-13(17(21)25-3)14(30-10)18(22)26-4/h5-8H,1-4H3/b6-5+.

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

dimethyl 2-[(E)-4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 488.59 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 12 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]but-2-enylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 13120079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).