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

C17H14O9S4 — CID 20715611

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

dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 20715611) has the molecular formula C17H14O9S4 and a molecular weight of 490.56 g/mol. Its IUPAC name is dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 20715611
• Molecular Formula: C17H14O9S4
• Molecular Weight: 490.56 g/mol
• Exact Mass: 489.95
• IUPAC Name: dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=CC(=O)C=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
• InChI: InChI=1S/C17H14O9S4/c1-23-14(19)10-11(15(20)24-2)28-8(27-10)5-7(18)6-9-29-12(16(21)25-3)13(30-9)17(22)26-4/h5-6H,1-4H3
• InChIKey: UYGISDRCBCVWQJ-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 122.27 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate (CID 20715611) is dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate.

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

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

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

The InChIKey is UYGISDRCBCVWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O9S4/c1-23-14(19)10-11(15(20)24-2)28-8(27-10)5-7(18)6-9-29-12(16(21)25-3)13(30-9)17(22)26-4/h5-6H,1-4H3.

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

dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 490.56 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 20715611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).