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

C18H18O8S4 — CID 100916070

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

dimethyl 2-[2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 100916070) has the molecular formula C18H18O8S4 and a molecular weight of 490.60 g/mol. Its IUPAC name is dimethyl 2-[2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 100916070
• Molecular Formula: C18H18O8S4
• Molecular Weight: 490.60 g/mol
• Exact Mass: 489.99
• IUPAC Name: dimethyl 2-[2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=CC=C2SC(COC(C)=O)=C(COC(C)=O)S2)S1
• InChI: InChI=1S/C18H18O8S4/c1-9(19)25-7-11-12(8-26-10(2)20)28-13(27-11)5-6-14-29-15(17(21)23-3)16(30-14)18(22)24-4/h5-6H,7-8H2,1-4H3
• InChIKey: WRSHDXUWFRHEPL-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 105.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	3.52
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-[2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate?

The IUPAC name of dimethyl 2-[2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate (CID 100916070) is dimethyl 2-[2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate.

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

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

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

The InChIKey is WRSHDXUWFRHEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O8S4/c1-9(19)25-7-11-12(8-26-10(2)20)28-13(27-11)5-6-14-29-15(17(21)23-3)16(30-14)18(22)24-4/h5-6H,7-8H2,1-4H3.

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

dimethyl 2-[2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 490.60 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 100916070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).