dimethyl 2-[1-[5-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

C34H28O8S16 — CID 102045375

About dimethyl 2-[1-[5-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[1-[5-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 102045375) has the molecular formula C34H28O8S16 and a molecular weight of 1077.66 g/mol. Its IUPAC name is dimethyl 2-[1-[5-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[1-[5-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 102045375
• Molecular Formula: C34H28O8S16
• Molecular Weight: 1077.66 g/mol
• Exact Mass: 1075.73
• IUPAC Name: dimethyl 2-[1-[5-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=C(C=C2SC(SC)=C(SC)S2)C=C2SC3=C(S2)SC(=CC(C=C2SC(SC)=C(SC)S2)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S3)S1
• InChI: InChI=1S/C34H28O8S16/c1-39-23(35)19-20(24(36)40-2)56-27(55-19)13(9-15-47-29(43-5)30(44-6)48-15)11-17-51-33-34(52-17)54-18(53-33)12-14(10-16-49-31(45-7)32(46-8)50-16)28-57-21(25(37)41-3)22(58-28)26(38)42-4/h9-12H,1-8H3/b17-11-,18-12+
• InChIKey: XXPKVKFTTBYHDV-MJZABRMRSA-N
• XLogP: 13.60
• TPSA: 105.20 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.66
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-[5-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The IUPAC name of dimethyl 2-[1-[5-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 102045375) is dimethyl 2-[1-[5-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

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

The canonical SMILES for dimethyl 2-[1-[5-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C(C=C2SC(SC)=C(SC)S2)C=C2SC3=C(S2)SC(=CC(C=C2SC(SC)=C(SC)S2)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S3)S1.

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

The InChIKey is XXPKVKFTTBYHDV-MJZABRMRSA-N. The full InChI is InChI=1S/C34H28O8S16/c1-39-23(35)19-20(24(36)40-2)56-27(55-19)13(9-15-47-29(43-5)30(44-6)48-15)11-17-51-33-34(52-17)54-18(53-33)12-14(10-16-49-31(45-7)32(46-8)50-16)28-57-21(25(37)41-3)22(58-28)26(38)42-4/h9-12H,1-8H3/b17-11-,18-12+.

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

dimethyl 2-[1-[5-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 1077.66 g/mol, XLogP of 13.60, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[1-[5-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 102045375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).