ethyl 2-cyano-2-[4,8-diacetyloxy-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate

C21H16N2O6S4 — CID 58322036

About ethyl 2-cyano-2-[4,8-diacetyloxy-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate

ethyl 2-cyano-2-[4,8-diacetyloxy-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate (PubChem CID 58322036) has the molecular formula C21H16N2O6S4 and a molecular weight of 520.64 g/mol. Its IUPAC name is ethyl 2-cyano-2-[4,8-diacetyloxy-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl 2-cyano-2-[4,8-diacetyloxy-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate
• PubChem CID: 58322036
• Molecular Formula: C21H16N2O6S4
• Molecular Weight: 520.64 g/mol
• Exact Mass: 519.99
• IUPAC Name: ethyl 2-cyano-2-[4,8-diacetyloxy-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate
• SMILES: [C-]#[N+]C(CC)=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C(=O)OCC)S3
• InChI: InChI=1S/C21H16N2O6S4/c1-6-12(23-5)21-32-17-13(28-9(3)24)15-16(14(18(17)33-21)29-10(4)25)31-20(30-15)11(8-22)19(26)27-7-2/h6-7H2,1-4H3/b20-11-,21-12-
• InChIKey: CHGWRAHOTPOTOZ-ACXSEBCSSA-N
• XLogP: 5.73
• TPSA: 107.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[4,8-diacetyloxy-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?

The IUPAC name of ethyl 2-cyano-2-[4,8-diacetyloxy-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate (CID 58322036) is ethyl 2-cyano-2-[4,8-diacetyloxy-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate.

What is the SMILES notation for ethyl 2-cyano-2-[4,8-diacetyloxy-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?

The canonical SMILES for ethyl 2-cyano-2-[4,8-diacetyloxy-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate is [C-]#[N+]C(CC)=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C(=O)OCC)S3.

What is the InChIKey of ethyl 2-cyano-2-[4,8-diacetyloxy-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?

The InChIKey is CHGWRAHOTPOTOZ-ACXSEBCSSA-N. The full InChI is InChI=1S/C21H16N2O6S4/c1-6-12(23-5)21-32-17-13(28-9(3)24)15-16(14(18(17)33-21)29-10(4)25)31-20(30-15)11(8-22)19(26)27-7-2/h6-7H2,1-4H3/b20-11-,21-12-.

What are the key properties of ethyl 2-cyano-2-[4,8-diacetyloxy-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?

ethyl 2-cyano-2-[4,8-diacetyloxy-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate has a molecular weight of 520.64 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-cyano-2-[4,8-diacetyloxy-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate is sourced from PubChem (CID 58322036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).