ethyl 3-[4-[3-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylidene)propoxy]phenyl]-2-methoxypropanoate

C24H24O4S2 — CID 70240865

About ethyl 3-[4-[3-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylidene)propoxy]phenyl]-2-methoxypropanoate

ethyl 3-[4-[3-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylidene)propoxy]phenyl]-2-methoxypropanoate (PubChem CID 70240865) has the molecular formula C24H24O4S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is ethyl 3-[4-[3-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylidene)propoxy]phenyl]-2-methoxypropanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[3-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylidene)propoxy]phenyl]-2-methoxypropanoate
• PubChem CID: 70240865
• Molecular Formula: C24H24O4S2
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.11
• IUPAC Name: ethyl 3-[4-[3-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylidene)propoxy]phenyl]-2-methoxypropanoate
• SMILES: CCOC(=O)C(Cc1ccc(OCCC=C2c3sccc3-c3ccsc32)cc1)OC
• InChI: InChI=1S/C24H24O4S2/c1-3-27-24(25)21(26-2)15-16-6-8-17(9-7-16)28-12-4-5-20-22-18(10-13-29-22)19-11-14-30-23(19)20/h5-11,13-14,21H,3-4,12,15H2,1-2H3
• InChIKey: SSRKJGDCCXWROJ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 44.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylidene)propoxy]phenyl]-2-methoxypropanoate?

The IUPAC name of ethyl 3-[4-[3-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylidene)propoxy]phenyl]-2-methoxypropanoate (CID 70240865) is ethyl 3-[4-[3-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylidene)propoxy]phenyl]-2-methoxypropanoate.

What is the SMILES notation for ethyl 3-[4-[3-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylidene)propoxy]phenyl]-2-methoxypropanoate?

The canonical SMILES for ethyl 3-[4-[3-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylidene)propoxy]phenyl]-2-methoxypropanoate is CCOC(=O)C(Cc1ccc(OCCC=C2c3sccc3-c3ccsc32)cc1)OC.

What is the InChIKey of ethyl 3-[4-[3-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylidene)propoxy]phenyl]-2-methoxypropanoate?

The InChIKey is SSRKJGDCCXWROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4S2/c1-3-27-24(25)21(26-2)15-16-6-8-17(9-7-16)28-12-4-5-20-22-18(10-13-29-22)19-11-14-30-23(19)20/h5-11,13-14,21H,3-4,12,15H2,1-2H3.

What are the key properties of ethyl 3-[4-[3-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylidene)propoxy]phenyl]-2-methoxypropanoate?

ethyl 3-[4-[3-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylidene)propoxy]phenyl]-2-methoxypropanoate has a molecular weight of 440.59 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[3-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylidene)propoxy]phenyl]-2-methoxypropanoate is sourced from PubChem (CID 70240865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).