tert-butyl-[(E)-7-(1,3-dithian-2-yl)-6-fluorohept-5-enoxy]-diphenylsilane

C27H37FOS2Si — CID 18652647

IUPACtert-butyl-[(E)-7-(1,3-dithian-2-yl)-6-fluorohept-5-enoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCCCC/C=C(/F)CC1SCCCS1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H37FOS2Si/c1-27(2,3)32(24-15-8-4-9-16-24,25-17-10-5-11-18-25)29-19-12-6-7-14-23(28)22-26-30-20-13-21-31-26/h4-5,8-11,14-18,26H,6-7,12-13,19-22H2,1-3H3/b23-14+
InChIKeyCZEPLYCLZQHQPJ-OEAKJJBVSA-N
MW488.81 g/mol
LogP7.17
Rot. Bonds10

About tert-butyl-[(E)-7-(1,3-dithian-2-yl)-6-fluorohept-5-enoxy]-diphenylsilane

tert-butyl-[(E)-7-(1,3-dithian-2-yl)-6-fluorohept-5-enoxy]-diphenylsilane (PubChem CID 18652647) 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)-6-fluorohept-5-enoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-7-(1,3-dithian-2-yl)-6-fluorohept-5-enoxy]-diphenylsilane
PubChem CID18652647
Molecular FormulaC27H37FOS2Si
Molecular Weight488.81 g/mol
Exact Mass488.20
IUPAC Nametert-butyl-[(E)-7-(1,3-dithian-2-yl)-6-fluorohept-5-enoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCCCC/C=C(/F)CC1SCCCS1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H37FOS2Si/c1-27(2,3)32(24-15-8-4-9-16-24,25-17-10-5-11-18-25)29-19-12-6-7-14-23(28)22-26-30-20-13-21-31-26/h4-5,8-11,14-18,26H,6-7,12-13,19-22H2,1-3H3/b23-14+
InChIKeyCZEPLYCLZQHQPJ-OEAKJJBVSA-N
XLogP7.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.81
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-7-(1,3-dithian-2-yl)-6-fluorohept-5-enoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(E)-7-(1,3-dithian-2-yl)-6-fluorohept-5-enoxy]-diphenylsilane (CID 18652647) is tert-butyl-[(E)-7-(1,3-dithian-2-yl)-6-fluorohept-5-enoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(E)-7-(1,3-dithian-2-yl)-6-fluorohept-5-enoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(E)-7-(1,3-dithian-2-yl)-6-fluorohept-5-enoxy]-diphenylsilane is CC(C)(C)[Si](OCCCC/C=C(/F)CC1SCCCS1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-[(E)-7-(1,3-dithian-2-yl)-6-fluorohept-5-enoxy]-diphenylsilane?
The InChIKey is CZEPLYCLZQHQPJ-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H37FOS2Si/c1-27(2,3)32(24-15-8-4-9-16-24,25-17-10-5-11-18-25)29-19-12-6-7-14-23(28)22-26-30-20-13-21-31-26/h4-5,8-11,14-18,26H,6-7,12-13,19-22H2,1-3H3/b23-14+.
What are the key properties of tert-butyl-[(E)-7-(1,3-dithian-2-yl)-6-fluorohept-5-enoxy]-diphenylsilane?
tert-butyl-[(E)-7-(1,3-dithian-2-yl)-6-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)-6-fluorohept-5-enoxy]-diphenylsilane is sourced from PubChem (CID 18652647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).