dimethyl 2-[5-[5-(4,5-dimethyl-1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

C20H16O4S9 — CID 101475335

About dimethyl 2-[5-[5-(4,5-dimethyl-1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[5-[5-(4,5-dimethyl-1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101475335) has the molecular formula C20H16O4S9 and a molecular weight of 608.95 g/mol. Its IUPAC name is dimethyl 2-[5-[5-(4,5-dimethyl-1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[5-[5-(4,5-dimethyl-1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 101475335
• Molecular Formula: C20H16O4S9
• Molecular Weight: 608.95 g/mol
• Exact Mass: 607.85
• IUPAC Name: dimethyl 2-[5-[5-(4,5-dimethyl-1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=C2CCC(=C3SC4=C(S3)SC(=C3SC(C)=C(C)S3)S4)S2)S1
• InChI: InChI=1S/C20H16O4S9/c1-7-8(2)26-17(25-7)18-32-19-20(33-18)31-16(30-19)10-6-5-9(27-10)15-28-11(13(21)23-3)12(29-15)14(22)24-4/h5-6H2,1-4H3
• InChIKey: XSXDPVCRUYTNMJ-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 52.60 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.95
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of dimethyl 2-[5-[5-(4,5-dimethyl-1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 101475335) is dimethyl 2-[5-[5-(4,5-dimethyl-1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

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

The canonical SMILES for dimethyl 2-[5-[5-(4,5-dimethyl-1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2CCC(=C3SC4=C(S3)SC(=C3SC(C)=C(C)S3)S4)S2)S1.

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

The InChIKey is XSXDPVCRUYTNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4S9/c1-7-8(2)26-17(25-7)18-32-19-20(33-18)31-16(30-19)10-6-5-9(27-10)15-28-11(13(21)23-3)12(29-15)14(22)24-4/h5-6H2,1-4H3.

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

dimethyl 2-[5-[5-(4,5-dimethyl-1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 608.95 g/mol, XLogP of 8.83, 2 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[5-[5-(4,5-dimethyl-1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]thiolan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101475335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).