ethyl (E)-3-[2-[4,5-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-2-ylidene]-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-4-yl]prop-2-enoate

C26H28O8S4 — CID 12853242

About ethyl (E)-3-[2-[4,5-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-2-ylidene]-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-4-yl]prop-2-enoate

ethyl (E)-3-[2-[4,5-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-2-ylidene]-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-4-yl]prop-2-enoate (PubChem CID 12853242) has the molecular formula C26H28O8S4 and a molecular weight of 596.77 g/mol. Its IUPAC name is ethyl (E)-3-[2-[4,5-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-2-ylidene]-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[2-[4,5-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-2-ylidene]-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-4-yl]prop-2-enoate
• PubChem CID: 12853242
• Molecular Formula: C26H28O8S4
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.07
• IUPAC Name: ethyl (E)-3-[2-[4,5-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-2-ylidene]-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-4-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/C1=C(/C=C/C(=O)OCC)SC(=C2SC(/C=C/C(=O)OCC)=C(/C=C/C(=O)OCC)S2)S1
• InChI: InChI=1S/C26H28O8S4/c1-5-31-21(27)13-9-17-18(10-14-22(28)32-6-2)36-25(35-17)26-37-19(11-15-23(29)33-7-3)20(38-26)12-16-24(30)34-8-4/h9-16H,5-8H2,1-4H3/b13-9+,14-10+,15-11+,16-12+
• InChIKey: OIHKQWCKYLSRJK-KUWVSJDVSA-N
• XLogP: 5.97
• TPSA: 105.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[4,5-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-2-ylidene]-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-4-yl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[2-[4,5-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-2-ylidene]-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-4-yl]prop-2-enoate (CID 12853242) is ethyl (E)-3-[2-[4,5-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-2-ylidene]-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-4-yl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[2-[4,5-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-2-ylidene]-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-4-yl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[2-[4,5-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-2-ylidene]-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-4-yl]prop-2-enoate is CCOC(=O)/C=C/C1=C(/C=C/C(=O)OCC)SC(=C2SC(/C=C/C(=O)OCC)=C(/C=C/C(=O)OCC)S2)S1.

What is the InChIKey of ethyl (E)-3-[2-[4,5-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-2-ylidene]-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-4-yl]prop-2-enoate?

The InChIKey is OIHKQWCKYLSRJK-KUWVSJDVSA-N. The full InChI is InChI=1S/C26H28O8S4/c1-5-31-21(27)13-9-17-18(10-14-22(28)32-6-2)36-25(35-17)26-37-19(11-15-23(29)33-7-3)20(38-26)12-16-24(30)34-8-4/h9-16H,5-8H2,1-4H3/b13-9+,14-10+,15-11+,16-12+.

What are the key properties of ethyl (E)-3-[2-[4,5-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-2-ylidene]-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-4-yl]prop-2-enoate?

ethyl (E)-3-[2-[4,5-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-2-ylidene]-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-4-yl]prop-2-enoate has a molecular weight of 596.77 g/mol, XLogP of 5.97, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[2-[4,5-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-2-ylidene]-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,3-dithiol-4-yl]prop-2-enoate is sourced from PubChem (CID 12853242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).