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

C18H12O4S7 — CID 101241011

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

dimethyl 2-[2-(5-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101241011) has the molecular formula C18H12O4S7 and a molecular weight of 516.76 g/mol. Its IUPAC name is dimethyl 2-[2-(5-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[2-(5-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 101241011
• Molecular Formula: C18H12O4S7
• Molecular Weight: 516.76 g/mol
• Exact Mass: 515.88
• IUPAC Name: dimethyl 2-[2-(5-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=CC=C2SC3=C(S2)SC(=C2C=CSC=C2)S3)S1
• InChI: InChI=1S/C18H12O4S7/c1-21-14(19)12-13(15(20)22-2)25-10(24-12)3-4-11-26-17-18(27-11)29-16(28-17)9-5-7-23-8-6-9/h3-8H,1-2H3
• InChIKey: XLYHVKJVQUUXPN-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 52.60 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.76
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-(5-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate?

The IUPAC name of dimethyl 2-[2-(5-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate (CID 101241011) is dimethyl 2-[2-(5-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate.

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

The canonical SMILES for dimethyl 2-[2-(5-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC=C2SC3=C(S2)SC(=C2C=CSC=C2)S3)S1.

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

The InChIKey is XLYHVKJVQUUXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O4S7/c1-21-14(19)12-13(15(20)22-2)25-10(24-12)3-4-11-26-17-18(27-11)29-16(28-17)9-5-7-23-8-6-9/h3-8H,1-2H3.

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

dimethyl 2-[2-(5-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 516.76 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[2-(5-thiopyran-4-ylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101241011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).