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

C19H20O4S9 — CID 132915813

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

dimethyl 2-[4-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 132915813) has the molecular formula C19H20O4S9 and a molecular weight of 600.97 g/mol. Its IUPAC name is dimethyl 2-[4-[4,5-bis(propylsulfanyl)-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(propylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 132915813
• Molecular Formula: C19H20O4S9
• Molecular Weight: 600.97 g/mol
• Exact Mass: 599.88
• IUPAC Name: dimethyl 2-[4-[4,5-bis(propylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: CCCSC1=C(SCCC)SC(=c2sc(=C3SC(C(=O)OC)=C(C(=O)OC)S3)sc2=S)S1
• InChI: InChI=1S/C19H20O4S9/c1-5-7-25-16-17(26-8-6-2)32-15(31-16)11-14(24)30-19(29-11)18-27-9(12(20)22-3)10(28-18)13(21)23-4/h5-8H2,1-4H3
• InChIKey: RVAWEZFYCYAFHO-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 52.60 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• 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(propylsulfanyl)-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(propylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 132915813) is dimethyl 2-[4-[4,5-bis(propylsulfanyl)-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(propylsulfanyl)-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(propylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is CCCSC1=C(SCCC)SC(=c2sc(=C3SC(C(=O)OC)=C(C(=O)OC)S3)sc2=S)S1.

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

The InChIKey is RVAWEZFYCYAFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S9/c1-5-7-25-16-17(26-8-6-2)32-15(31-16)11-14(24)30-19(29-11)18-27-9(12(20)22-3)10(28-18)13(21)23-4/h5-8H2,1-4H3.

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

dimethyl 2-[4-[4,5-bis(propylsulfanyl)-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, 8 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(propylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 132915813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).