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

C24H20O12S6 — CID 101160239

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

dimethyl 2-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101160239) has the molecular formula C24H20O12S6 and a molecular weight of 692.81 g/mol. Its IUPAC name is dimethyl 2-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 101160239
• Molecular Formula: C24H20O12S6
• Molecular Weight: 692.81 g/mol
• Exact Mass: 691.93
• IUPAC Name: dimethyl 2-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=CC(C=C2SC(C(=O)OC)=C(C(=O)OC)S2)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
• InChI: InChI=1S/C24H20O12S6/c1-31-18(25)12-13(19(26)32-2)38-10(37-12)7-9(24-41-16(22(29)35-5)17(42-24)23(30)36-6)8-11-39-14(20(27)33-3)15(40-11)21(28)34-4/h7-8H,1-6H3
• InChIKey: GGLBNOGNKZJMAV-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 157.80 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.81
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_one_A(1)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of dimethyl 2-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate (CID 101160239) is dimethyl 2-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate.

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

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

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

The InChIKey is GGLBNOGNKZJMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O12S6/c1-31-18(25)12-13(19(26)32-2)38-10(37-12)7-9(24-41-16(22(29)35-5)17(42-24)23(30)36-6)8-11-39-14(20(27)33-3)15(40-11)21(28)34-4/h7-8H,1-6H3.

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

dimethyl 2-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 692.81 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101160239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).