dimethyl 2-[2-[4,5-bis(methylperoxymethyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate

C18H16O8S8 — CID 20727639

About dimethyl 2-[2-[4,5-bis(methylperoxymethyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[2-[4,5-bis(methylperoxymethyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 20727639) has the molecular formula C18H16O8S8 and a molecular weight of 616.85 g/mol. Its IUPAC name is dimethyl 2-[2-[4,5-bis(methylperoxymethyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[2-[4,5-bis(methylperoxymethyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 20727639
• Molecular Formula: C18H16O8S8
• Molecular Weight: 616.85 g/mol
• Exact Mass: 615.86
• IUPAC Name: dimethyl 2-[2-[4,5-bis(methylperoxymethyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COOCC1=C(COOC)SC(=C2SC3=C(S2)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S3)S1
• InChI: InChI=1S/C18H16O8S8/c1-21-11(19)9-10(12(20)22-2)30-14(29-9)16-33-17-18(34-16)32-15(31-17)13-27-7(5-25-23-3)8(28-13)6-26-24-4/h5-6H2,1-4H3
• InChIKey: CLRYTPQZVHJRCW-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 89.52 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.85
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of dimethyl 2-[2-[4,5-bis(methylperoxymethyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 20727639) is dimethyl 2-[2-[4,5-bis(methylperoxymethyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate.

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

The canonical SMILES for dimethyl 2-[2-[4,5-bis(methylperoxymethyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate is COOCC1=C(COOC)SC(=C2SC3=C(S2)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S3)S1.

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

The InChIKey is CLRYTPQZVHJRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O8S8/c1-21-11(19)9-10(12(20)22-2)30-14(29-9)16-33-17-18(34-16)32-15(31-17)13-27-7(5-25-23-3)8(28-13)6-26-24-4/h5-6H2,1-4H3.

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

dimethyl 2-[2-[4,5-bis(methylperoxymethyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 616.85 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[2-[4,5-bis(methylperoxymethyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 20727639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).