dimethyl 2-[4-[2-[[2-[4,5-bis[[2-(4,5-dimethyl-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

C52H48O8S32 — CID 102236686

About dimethyl 2-[4-[2-[[2-[4,5-bis[[2-(4,5-dimethyl-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-dimethyl-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 102236686) has the molecular formula C52H48O8S32 and a molecular weight of 1827.09 g/mol. Its IUPAC name is dimethyl 2-[4-[2-[[2-[4,5-bis[[2-(4,5-dimethyl-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-dimethyl-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: 102236686
• Molecular Formula: C52H48O8S32
• Molecular Weight: 1827.09 g/mol
• Exact Mass: 1823.44
• IUPAC Name: dimethyl 2-[4-[2-[[2-[4,5-bis[[2-(4,5-dimethyl-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(C)=C(C)S6)S5)=C(SCSC5=C(SC)SC(=C6SC(C)=C(C)S6)S5)S4)S3)S2)S1
• InChI: InChI=1S/C52H48O8S32/c1-19-20(2)74-43(73-19)47-83-33(63-11)37(87-47)69-17-71-41-42(72-18-70-38-34(64-12)84-48(88-38)44-75-21(3)22(4)76-44)92-52(91-41)51-89-39(67-15-13-65-35-31(61-9)81-49(85-35)45-77-23(27(53)57-5)24(78-45)28(54)58-6)40(90-51)68-16-14-66-36-32(62-10)82-50(86-36)46-79-25(29(55)59-7)26(80-46)30(56)60-8/h13-18H2,1-12H3
• InChIKey: ZYTUADITHOEUPW-UHFFFAOYSA-N
• XLogP: 27.03
• TPSA: 105.20 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 26
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1827.09
LogP ≤ 5	27.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

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-dimethyl-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-dimethyl-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 102236686) is dimethyl 2-[4-[2-[[2-[4,5-bis[[2-(4,5-dimethyl-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-dimethyl-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-dimethyl-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(C)=C(C)S6)S5)=C(SCSC5=C(SC)SC(=C6SC(C)=C(C)S6)S5)S4)S3)S2)S1.

What is the InChIKey of dimethyl 2-[4-[2-[[2-[4,5-bis[[2-(4,5-dimethyl-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 ZYTUADITHOEUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48O8S32/c1-19-20(2)74-43(73-19)47-83-33(63-11)37(87-47)69-17-71-41-42(72-18-70-38-34(64-12)84-48(88-38)44-75-21(3)22(4)76-44)92-52(91-41)51-89-39(67-15-13-65-35-31(61-9)81-49(85-35)45-77-23(27(53)57-5)24(78-45)28(54)58-6)40(90-51)68-16-14-66-36-32(62-10)82-50(86-36)46-79-25(29(55)59-7)26(80-46)30(56)60-8/h13-18H2,1-12H3.

What are the key properties of dimethyl 2-[4-[2-[[2-[4,5-bis[[2-(4,5-dimethyl-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-dimethyl-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 1827.09 g/mol, XLogP of 27.03, 26 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[4-[2-[[2-[4,5-bis[[2-(4,5-dimethyl-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 102236686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).