Tert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane

C₂₇H₃₇FOS₂Si — CID 139774219

About Tert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane

Tert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane (PubChem CID 139774219) has the molecular formula C₂₇H₃₇FOS₂Si and a molecular weight of 488.81 g/mol. Its IUPAC name is tert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane.

Molecular Properties

• Compound Name: Tert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane
• PubChem CID: 139774219
• Molecular Formula: C₂₇H₃₇FOS₂Si
• Molecular Weight: 488.81 g/mol
• Exact Mass: 488.20
• IUPAC Name: tert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane
• SMILES: CC(C)(C)[Si](OCCCC/C(F)=C\CC1SCCCS1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H37FOS2Si/c1-27(2,3)32(24-14-6-4-7-15-24,25-16-8-5-9-17-25)29-20-11-10-13-23(28)18-19-26-30-21-12-22-31-26/h4-9,14-18,26H,10-13,19-22H2,1-3H3/b23-18+
• InChIKey: VUKLKMHKXBEMDG-PTGBLXJZSA-N
• XLogP: 7.17
• TPSA: 9.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.81
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane?

The IUPAC name of Tert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane (CID 139774219) is tert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane.

What is the SMILES notation for Tert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane?

The canonical SMILES for Tert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane is CC(C)(C)[Si](OCCCC/C(F)=C\CC1SCCCS1)(c1ccccc1)c1ccccc1.

What is the InChIKey of Tert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane?

The InChIKey is VUKLKMHKXBEMDG-PTGBLXJZSA-N. The full InChI is InChI=1S/C27H37FOS2Si/c1-27(2,3)32(24-14-6-4-7-15-24,25-16-8-5-9-17-25)29-20-11-10-13-23(28)18-19-26-30-21-12-22-31-26/h4-9,14-18,26H,10-13,19-22H2,1-3H3/b23-18+.

What are the key properties of Tert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane?

Tert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane has a molecular weight of 488.81 g/mol, XLogP of 7.17, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane is sourced from PubChem (CID 139774219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139774219 — identifiers, structure, computed properties (public domain)

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