tert-butyl-[4-(4-fluorophenyl)sulfanylbutoxy]-diphenylsilane

C26H31FOSSi — CID 10622899

IUPACtert-butyl-[4-(4-fluorophenyl)sulfanylbutoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCCCCSc1ccc(F)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31FOSSi/c1-26(2,3)30(24-12-6-4-7-13-24,25-14-8-5-9-15-25)28-20-10-11-21-29-23-18-16-22(27)17-19-23/h4-9,12-19H,10-11,20-21H2,1-3H3
InChIKeyKCUJJTMNSIJGKX-UHFFFAOYSA-N
MW438.68 g/mol
LogP6.27
Rot. Bonds9

About tert-butyl-[4-(4-fluorophenyl)sulfanylbutoxy]-diphenylsilane

tert-butyl-[4-(4-fluorophenyl)sulfanylbutoxy]-diphenylsilane (PubChem CID 10622899) has the molecular formula C26H31FOSSi and a molecular weight of 438.68 g/mol. Its IUPAC name is tert-butyl-[4-(4-fluorophenyl)sulfanylbutoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[4-(4-fluorophenyl)sulfanylbutoxy]-diphenylsilane
PubChem CID10622899
Molecular FormulaC26H31FOSSi
Molecular Weight438.68 g/mol
Exact Mass438.18
IUPAC Nametert-butyl-[4-(4-fluorophenyl)sulfanylbutoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCCCCSc1ccc(F)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31FOSSi/c1-26(2,3)30(24-12-6-4-7-13-24,25-14-8-5-9-15-25)28-20-10-11-21-29-23-18-16-22(27)17-19-23/h4-9,12-19H,10-11,20-21H2,1-3H3
InChIKeyKCUJJTMNSIJGKX-UHFFFAOYSA-N
XLogP6.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.68
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(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-[(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-enoxy]-diphenylsilane
CID 139774219
(2-Fluoro-2-phenylsulfanylethoxy)-trimethylsilane
CID 151615759
(1-Fluoro-2-phenylsulfanylethoxy)-trimethylsilane
CID 164806355
Ethyl-(4-fluorophenyl)-diphenyl-lambda4-sulfane
CID 170407519
Bis(4-fluorophenyl)-(4-trimethylsilylphenyl)sulfanium
CID 177286370
(3,5-Difluorophenyl)-phenyl-(4-trimethylsilylphenyl)sulfanium
CID 177286374
(4-Fluorophenyl)-phenyl-(4-trimethylsilylphenyl)sulfanium
CID 177286387
tert-butyl-[(Z,4S)-4-methyl-5-[(R)-phenylsulfinyl]pent-2-enoxy]-diphenylsilane
CID 10863530

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-(4-fluorophenyl)sulfanylbutoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[4-(4-fluorophenyl)sulfanylbutoxy]-diphenylsilane (CID 10622899) is tert-butyl-[4-(4-fluorophenyl)sulfanylbutoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[4-(4-fluorophenyl)sulfanylbutoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[4-(4-fluorophenyl)sulfanylbutoxy]-diphenylsilane is CC(C)(C)[Si](OCCCCSc1ccc(F)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-[4-(4-fluorophenyl)sulfanylbutoxy]-diphenylsilane?
The InChIKey is KCUJJTMNSIJGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FOSSi/c1-26(2,3)30(24-12-6-4-7-13-24,25-14-8-5-9-15-25)28-20-10-11-21-29-23-18-16-22(27)17-19-23/h4-9,12-19H,10-11,20-21H2,1-3H3.
What are the key properties of tert-butyl-[4-(4-fluorophenyl)sulfanylbutoxy]-diphenylsilane?
tert-butyl-[4-(4-fluorophenyl)sulfanylbutoxy]-diphenylsilane has a molecular weight of 438.68 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-(4-fluorophenyl)sulfanylbutoxy]-diphenylsilane is sourced from PubChem (CID 10622899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).