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

C34H28O12S18 — CID 101443705

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

dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101443705) has the molecular formula C34H28O12S18 and a molecular weight of 1205.79 g/mol. Its IUPAC name is dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 101443705
• Molecular Formula: C34H28O12S18
• Molecular Weight: 1205.79 g/mol
• Exact Mass: 1203.66
• IUPAC Name: dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-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(SCSC3=C(SCSC4=C(SC)SC(=C5SC(C(=O)OC)=C(C(=O)OC)S5)S4)SC(=C4SC(C(=O)OC)=C(C(=O)OC)S4)S3)S2)S1
• InChI: InChI=1S/C34H28O12S18/c1-41-17(35)11-12(18(36)42-2)54-29(53-11)32-59-23(47-7)25(61-32)49-9-51-27-28(64-34(63-27)31-57-15(21(39)45-5)16(58-31)22(40)46-6)52-10-50-26-24(48-8)60-33(62-26)30-55-13(19(37)43-3)14(56-30)20(38)44-4/h9-10H2,1-8H3
• InChIKey: YNHQOVFJWSMXEQ-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 157.80 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.79
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The IUPAC name of dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 101443705) is dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

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

The canonical SMILES for dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-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(SCSC3=C(SCSC4=C(SC)SC(=C5SC(C(=O)OC)=C(C(=O)OC)S5)S4)SC(=C4SC(C(=O)OC)=C(C(=O)OC)S4)S3)S2)S1.

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

The InChIKey is YNHQOVFJWSMXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O12S18/c1-41-17(35)11-12(18(36)42-2)54-29(53-11)32-59-23(47-7)25(61-32)49-9-51-27-28(64-34(63-27)31-57-15(21(39)45-5)16(58-31)22(40)46-6)52-10-50-26-24(48-8)60-33(62-26)30-55-13(19(37)43-3)14(56-30)20(38)44-4/h9-10H2,1-8H3.

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

dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 1205.79 g/mol, XLogP of 12.87, 16 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101443705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).