dimethyl 2-[4-[2-[[2-[4,5-bis[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-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

C52H48O8S36 — CID 102236688

About dimethyl 2-[4-[2-[[2-[4,5-bis[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-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-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-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 102236688) has the molecular formula C52H48O8S36 and a molecular weight of 1955.36 g/mol. Its IUPAC name is dimethyl 2-[4-[2-[[2-[4,5-bis[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-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-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-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: 102236688
• Molecular Formula: C52H48O8S36
• Molecular Weight: 1955.36 g/mol
• Exact Mass: 1951.33
• IUPAC Name: dimethyl 2-[4-[2-[[2-[4,5-bis[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-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(SCSC5=C(SC)SC(=C6SC(SC)=C(SC)S6)S5)=C(SCSC5=C(SC)SC(=C6SC(SC)=C(SC)S6)S5)S4)S3)S2)S1
• InChI: InChI=1S/C52H48O8S36/c1-57-23(53)19-20(24(54)58-2)78-43(77-19)45-85-31(65-9)35(89-45)69-13-15-71-39-40(72-16-14-70-36-32(66-10)86-46(90-36)44-79-21(25(55)59-3)22(80-44)26(56)60-4)94-51(93-39)52-95-41(75-17-73-37-33(67-11)87-49(91-37)47-81-27(61-5)28(62-6)82-47)42(96-52)76-18-74-38-34(68-12)88-50(92-38)48-83-29(63-7)30(64-8)84-48/h13-18H2,1-12H3
• InChIKey: HLDDYWFMDKUFEM-UHFFFAOYSA-N
• XLogP: 28.23
• TPSA: 105.20 Ų
• H-Bond Acceptors: 44
• Rotatable Bonds: 30
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1955.36
LogP ≤ 5	28.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-[2-[[2-[4,5-bis[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-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-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-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 102236688) is dimethyl 2-[4-[2-[[2-[4,5-bis[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-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-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-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-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-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(SCSC5=C(SC)SC(=C6SC(SC)=C(SC)S6)S5)=C(SCSC5=C(SC)SC(=C6SC(SC)=C(SC)S6)S5)S4)S3)S2)S1.

What is the InChIKey of dimethyl 2-[4-[2-[[2-[4,5-bis[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-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 HLDDYWFMDKUFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48O8S36/c1-57-23(53)19-20(24(54)58-2)78-43(77-19)45-85-31(65-9)35(89-45)69-13-15-71-39-40(72-16-14-70-36-32(66-10)86-46(90-36)44-79-21(25(55)59-3)22(80-44)26(56)60-4)94-51(93-39)52-95-41(75-17-73-37-33(67-11)87-49(91-37)47-81-27(61-5)28(62-6)82-47)42(96-52)76-18-74-38-34(68-12)88-50(92-38)48-83-29(63-7)30(64-8)84-48/h13-18H2,1-12H3.

What are the key properties of dimethyl 2-[4-[2-[[2-[4,5-bis[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-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-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-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 1955.36 g/mol, XLogP of 28.23, 30 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[4-[2-[[2-[4,5-bis[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-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 102236688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).