tert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane

C26H40OSSi — CID 134846418

IUPACtert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane
SMILESCCCCS[C@@H](C)CC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H40OSSi/c1-7-8-21-28-23(3)20-19-22(2)27-29(26(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,22-23H,7-8,19-21H2,1-6H3/t22-,23+/m1/s1
InChIKeyWCIQGVJWGKSWLU-PKTZIBPZSA-N
MW428.76 g/mol
LogP6.65
Rot. Bonds11

About tert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane

tert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane (PubChem CID 134846418) has the molecular formula C26H40OSSi and a molecular weight of 428.76 g/mol. Its IUPAC name is tert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane
PubChem CID134846418
Molecular FormulaC26H40OSSi
Molecular Weight428.76 g/mol
Exact Mass428.26
IUPAC Nametert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane
SMILESCCCCS[C@@H](C)CC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H40OSSi/c1-7-8-21-28-23(3)20-19-22(2)27-29(26(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,22-23H,7-8,19-21H2,1-6H3/t22-,23+/m1/s1
InChIKeyWCIQGVJWGKSWLU-PKTZIBPZSA-N
XLogP6.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.76
LogP ≤ 56.65
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

tert-butyl-[(2R)-hexan-2-yl]oxy-diphenylsilane
CID 134846417
tert-butyl-diphenyl-tetradecan-2-yloxysilane
CID 71344239
tert-butyl-[(2S)-5-iodopentan-2-yl]oxy-diphenylsilane
CID 122389486
(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 24755231
[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide
CID 11802691
(3R)-3-[tert-butyl(diphenyl)silyl]oxyoctan-2-ol
CID 58876341
(3R,6R)-6-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-ol
CID 56971432
tert-butyl-[(2S)-pent-4-yn-2-yl]oxy-diphenylsilane
CID 59466777
(4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid
CID 172708913
tert-butyl-diphenyl-[(2S)-undec-10-en-2-yl]oxysilane
CID 11988597
(2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-phenylhexan-1-one
CID 122207638
(2S)-2-[tert-butyl(diphenyl)silyl]oxyheptanal
CID 10937503

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane (CID 134846418) is tert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane is CCCCS[C@@H](C)CC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane?
The InChIKey is WCIQGVJWGKSWLU-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H40OSSi/c1-7-8-21-28-23(3)20-19-22(2)27-29(26(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,22-23H,7-8,19-21H2,1-6H3/t22-,23+/m1/s1.
What are the key properties of tert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane?
tert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane has a molecular weight of 428.76 g/mol, XLogP of 6.65, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane is sourced from PubChem (CID 134846418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).