dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

C16H10O4S10 — CID 102232922

About dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 102232922) has the molecular formula C16H10O4S10 and a molecular weight of 586.92 g/mol. Its IUPAC name is dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 102232922
• Molecular Formula: C16H10O4S10
• Molecular Weight: 586.92 g/mol
• Exact Mass: 585.78
• IUPAC Name: dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SC(=C4SC5=C(SCCS5)S4)S3)S2)S1
• InChI: InChI=1S/C16H10O4S10/c1-19-7(17)5-6(8(18)20-2)24-11(23-5)12-27-15-16(28-12)30-14(29-15)13-25-9-10(26-13)22-4-3-21-9/h3-4H2,1-2H3
• InChIKey: RUFMBYRXJCJLQE-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 52.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.92
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The IUPAC name of dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 102232922) is dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SC(=C4SC5=C(SCCS5)S4)S3)S2)S1.

What is the InChIKey of dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The InChIKey is RUFMBYRXJCJLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O4S10/c1-19-7(17)5-6(8(18)20-2)24-11(23-5)12-27-15-16(28-12)30-14(29-15)13-25-9-10(26-13)22-4-3-21-9/h3-4H2,1-2H3.

What are the key properties of dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 586.92 g/mol, XLogP of 7.45, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[5-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 102232922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).