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

C20H20O4S10 — CID 132541459

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

dimethyl 2-[2,3-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 132541459) has the molecular formula C20H20O4S10 and a molecular weight of 645.05 g/mol. Its IUPAC name is dimethyl 2-[2,3-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[2,3-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 132541459
• Molecular Formula: C20H20O4S10
• Molecular Weight: 645.05 g/mol
• Exact Mass: 643.86
• IUPAC Name: dimethyl 2-[2,3-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=CC(C=C2SC(SC)=C(SC)S2)=C2SC(SC)=C(SC)S2)S1
• InChI: InChI=1S/C20H20O4S10/c1-23-14(21)12-13(15(22)24-2)30-10(29-12)7-9(16-33-19(27-5)20(28-6)34-16)8-11-31-17(25-3)18(26-4)32-11/h7-8H,1-6H3
• InChIKey: MPHYGGKTBYZJPW-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 52.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.05
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of dimethyl 2-[2,3-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate (CID 132541459) is dimethyl 2-[2,3-bis[4,5-bis(methylsulfanyl)-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(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate?

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

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

The InChIKey is MPHYGGKTBYZJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4S10/c1-23-14(21)12-13(15(22)24-2)30-10(29-12)7-9(16-33-19(27-5)20(28-6)34-16)8-11-31-17(25-3)18(26-4)32-11/h7-8H,1-6H3.

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

dimethyl 2-[2,3-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 645.05 g/mol, XLogP of 8.58, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[2,3-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 132541459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).