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

C21H24O4S9 — CID 132599699

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

dimethyl 2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 132599699) has the molecular formula C21H24O4S9 and a molecular weight of 629.02 g/mol. Its IUPAC name is dimethyl 2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 132599699
• Molecular Formula: C21H24O4S9
• Molecular Weight: 629.02 g/mol
• Exact Mass: 627.92
• IUPAC Name: dimethyl 2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: CCCCSC1=C(SCCCC)SC(=c2sc(=S)c(=C3SC(C(=O)OC)=C(C(=O)OC)S3)s2)S1
• InChI: InChI=1S/C21H24O4S9/c1-5-7-9-27-18-19(28-10-8-6-2)34-21(33-18)20-31-13(16(26)32-20)17-29-11(14(22)24-3)12(30-17)15(23)25-4/h5-10H2,1-4H3
• InChIKey: HMUZLILQHMTGEN-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 52.60 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.02
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of dimethyl 2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 132599699) is dimethyl 2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

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

The canonical SMILES for dimethyl 2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is CCCCSC1=C(SCCCC)SC(=c2sc(=S)c(=C3SC(C(=O)OC)=C(C(=O)OC)S3)s2)S1.

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

The InChIKey is HMUZLILQHMTGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4S9/c1-5-7-9-27-18-19(28-10-8-6-2)34-21(33-18)20-31-13(16(26)32-20)17-29-11(14(22)24-3)12(30-17)15(23)25-4/h5-10H2,1-4H3.

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

dimethyl 2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 629.02 g/mol, XLogP of 7.38, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-sulfanylidene-1,3-dithiolan-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 132599699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).