dimethyl 2-[4-[4,5-bis(propan-2-ylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

C19H20O4S9 — CID 132915814

About dimethyl 2-[4-[4,5-bis(propan-2-ylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[4-[4,5-bis(propan-2-ylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 132915814) has the molecular formula C19H20O4S9 and a molecular weight of 600.97 g/mol. Its IUPAC name is dimethyl 2-[4-[4,5-bis(propan-2-ylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[4-[4,5-bis(propan-2-ylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 132915814
• Molecular Formula: C19H20O4S9
• Molecular Weight: 600.97 g/mol
• Exact Mass: 599.88
• IUPAC Name: dimethyl 2-[4-[4,5-bis(propan-2-ylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=c2sc(=S)c(=C3SC(SC(C)C)=C(SC(C)C)S3)s2)S1
• InChI: InChI=1S/C19H20O4S9/c1-7(2)25-16-17(26-8(3)4)32-15(31-16)11-14(24)30-19(29-11)18-27-9(12(20)22-5)10(28-18)13(21)23-6/h7-8H,1-6H3
• InChIKey: DQDTXJJJMRMPQP-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 52.60 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.97
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of dimethyl 2-[4-[4,5-bis(propan-2-ylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 132915814) is dimethyl 2-[4-[4,5-bis(propan-2-ylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

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

The canonical SMILES for dimethyl 2-[4-[4,5-bis(propan-2-ylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=c2sc(=S)c(=C3SC(SC(C)C)=C(SC(C)C)S3)s2)S1.

What is the InChIKey of dimethyl 2-[4-[4,5-bis(propan-2-ylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The InChIKey is DQDTXJJJMRMPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S9/c1-7(2)25-16-17(26-8(3)4)32-15(31-16)11-14(24)30-19(29-11)18-27-9(12(20)22-5)10(28-18)13(21)23-6/h7-8H,1-6H3.

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

dimethyl 2-[4-[4,5-bis(propan-2-ylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 600.97 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[4-[4,5-bis(propan-2-ylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 132915814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).