dimethyl 2-[4-[2-[[2-[4,5-bis[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-5-[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

C58H52O16S32 — CID 102236687

About dimethyl 2-[4-[2-[[2-[4,5-bis[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-5-[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[4-[2-[[2-[4,5-bis[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-5-[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 102236687) has the molecular formula C58H52O16S32 and a molecular weight of 2031.18 g/mol. Its IUPAC name is dimethyl 2-[4-[2-[[2-[4,5-bis[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-5-[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[4-[2-[[2-[4,5-bis[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-5-[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 102236687
• Molecular Formula: C58H52O16S32
• Molecular Weight: 2031.18 g/mol
• Exact Mass: 2027.43
• IUPAC Name: dimethyl 2-[4-[2-[[2-[4,5-bis[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-5-[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=C2SC(SC)=C(SCCSC3=C(SCCSC4=C(SC)SC(=C5SC(C(=O)OC)=C(C(=O)OC)S5)S4)SC(=C4SC(SCCSC5=C(SC)SC(=C6SC(C(=O)OC)=C(C(=O)OC)S6)S5)=C(SCCSC5=C(SC)SC(=C6SC(C(=O)OC)=C(C(=O)OC)S6)S5)S4)S3)S2)S1
• InChI: InChI=1S/C58H52O16S32/c1-67-29(59)21-22(30(60)68-2)88-49(87-21)53-95-37(75-9)41(99-53)79-13-17-83-45-46(84-18-14-80-42-38(76-10)96-54(100-42)50-89-23(31(61)69-3)24(90-50)32(62)70-4)104-57(103-45)58-105-47(85-19-15-81-43-39(77-11)97-55(101-43)51-91-25(33(63)71-5)26(92-51)34(64)72-6)48(106-58)86-20-16-82-44-40(78-12)98-56(102-44)52-93-27(35(65)73-7)28(94-52)36(66)74-8/h13-20H2,1-12H3
• InChIKey: WYLUOCLICXIXBA-UHFFFAOYSA-N
• XLogP: 23.73
• TPSA: 210.40 Ų
• H-Bond Acceptors: 48
• Rotatable Bonds: 32
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2031.18
LogP ≤ 5	23.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-[2-[[2-[4,5-bis[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-5-[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The IUPAC name of dimethyl 2-[4-[2-[[2-[4,5-bis[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-5-[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 102236687) is dimethyl 2-[4-[2-[[2-[4,5-bis[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-5-[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 2-[4-[2-[[2-[4,5-bis[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-5-[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 2-[4-[2-[[2-[4,5-bis[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-5-[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2SC(SC)=C(SCCSC3=C(SCCSC4=C(SC)SC(=C5SC(C(=O)OC)=C(C(=O)OC)S5)S4)SC(=C4SC(SCCSC5=C(SC)SC(=C6SC(C(=O)OC)=C(C(=O)OC)S6)S5)=C(SCCSC5=C(SC)SC(=C6SC(C(=O)OC)=C(C(=O)OC)S6)S5)S4)S3)S2)S1.

What is the InChIKey of dimethyl 2-[4-[2-[[2-[4,5-bis[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-5-[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The InChIKey is WYLUOCLICXIXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52O16S32/c1-67-29(59)21-22(30(60)68-2)88-49(87-21)53-95-37(75-9)41(99-53)79-13-17-83-45-46(84-18-14-80-42-38(76-10)96-54(100-42)50-89-23(31(61)69-3)24(90-50)32(62)70-4)104-57(103-45)58-105-47(85-19-15-81-43-39(77-11)97-55(101-43)51-91-25(33(63)71-5)26(92-51)34(64)72-6)48(106-58)86-20-16-82-44-40(78-12)98-56(102-44)52-93-27(35(65)73-7)28(94-52)36(66)74-8/h13-20H2,1-12H3.

What are the key properties of dimethyl 2-[4-[2-[[2-[4,5-bis[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-5-[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

dimethyl 2-[4-[2-[[2-[4,5-bis[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-5-[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 2031.18 g/mol, XLogP of 23.73, 32 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[4-[2-[[2-[4,5-bis[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-5-[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 102236687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).