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

C27H37FOS2Si — CID 139774219

IUPACtert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCCCC/C(F)=C\CC1SCCCS1)(c1ccccc1)c1ccccc1
InChIInChI=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+
InChIKeyVUKLKMHKXBEMDG-PTGBLXJZSA-N
MW488.81 g/mol
LogP7.17
Rot. Bonds10

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 Nametert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane
PubChem CID139774219
Molecular FormulaC27H37FOS2Si
Molecular Weight488.81 g/mol
Exact Mass488.20
IUPAC Nametert-butyl-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCCCC/C(F)=C\CC1SCCCS1)(c1ccccc1)c1ccccc1
InChIInChI=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+
InChIKeyVUKLKMHKXBEMDG-PTGBLXJZSA-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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Related Compounds

Tert-butyl-(4-methyl-5-pentylsulfanylpentoxy)-diphenylsilane
CID 168266633
(E)-1-(t-BUTYLDIPHENYLSILYLOXY)-7-(1,3-DITHIA-2-CYCLOHEXYL)-6-FLUORO-5-HEPTENE
CID 18652647
tert-butyl-[(Z)-7-(1,3-dithian-2-yl)-6-fluorohept-5-enoxy]-diphenylsilane
CID 19752496
1-(t-Butyldiphenylsilyloxy)-7-(1,3-dithia-2-cyclohexyl)-6-fluoro-5-heptene
CID 53748011
1-(t-Butyldiphenylsilyoxy)-7-(1,3-dithia-2-cyclohexyl)-5-fluoro-5-heptene
CID 54411416
tert-butyl-[(2S)-2-(1,3-dithian-2-yl)propoxy]-diphenylsilane
CID 10982624
Tert-butyl-[2-(2-methyl-1,3-dithian-2-yl)ethoxy]-diphenylsilane
CID 11004259
tert-butyl-[[(2S)-5-tert-butyl-2,3-dihydrothiophen-2-yl]methoxy]-diphenylsilane
CID 11732356
tert-butyl-[[(2S)-5-methyl-2,3-dihydrothiophen-2-yl]methoxy]-diphenylsilane
CID 15191432
tert-butyl-[[(2S)-5-butyl-2,3-dihydrothiophen-2-yl]methoxy]-diphenylsilane
CID 15191434
[(2S)-5-butan-2-yl-2,3-dihydrothiophen-2-yl]methoxy-tert-butyl-diphenylsilane
CID 15191436
tert-butyl-diphenyl-[[(2S)-5-(trimethylsilylmethyl)-2,3-dihydrothiophen-2-yl]methoxy]silane
CID 15191439

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).