tert-butyl-[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfinylpent-2-enoxy]-diphenylsilane

C45H54O3SSi2 — CID 101461759

IUPACtert-butyl-[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfinylpent-2-enoxy]-diphenylsilane
SMILESC/C(=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CS(=O)c1ccc(C)cc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C45H54O3SSi2/c1-36-29-31-38(32-30-36)49(46)35-43(48-51(45(6,7)8,41-25-17-11-18-26-41)42-27-19-12-20-28-42)37(2)33-34-47-50(44(3,4)5,39-21-13-9-14-22-39)40-23-15-10-16-24-40/h9-33,43H,34-35H2,1-8H3/b37-33-/t43-,49?/m1/s1
InChIKeyUNMKUGNNABJUHG-PWCHEKHHSA-N
MW731.16 g/mol
LogP8.57
Rot. Bonds13

About tert-butyl-[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfinylpent-2-enoxy]-diphenylsilane

tert-butyl-[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfinylpent-2-enoxy]-diphenylsilane (PubChem CID 101461759) has the molecular formula C45H54O3SSi2 and a molecular weight of 731.16 g/mol. Its IUPAC name is tert-butyl-[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfinylpent-2-enoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfinylpent-2-enoxy]-diphenylsilane
PubChem CID101461759
Molecular FormulaC45H54O3SSi2
Molecular Weight731.16 g/mol
Exact Mass730.33
IUPAC Nametert-butyl-[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfinylpent-2-enoxy]-diphenylsilane
SMILESC/C(=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CS(=O)c1ccc(C)cc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C45H54O3SSi2/c1-36-29-31-38(32-30-36)49(46)35-43(48-51(45(6,7)8,41-25-17-11-18-26-41)42-27-19-12-20-28-42)37(2)33-34-47-50(44(3,4)5,39-21-13-9-14-22-39)40-23-15-10-16-24-40/h9-33,43H,34-35H2,1-8H3/b37-33-/t43-,49?/m1/s1
InChIKeyUNMKUGNNABJUHG-PWCHEKHHSA-N
XLogP8.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.16
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(1S)-1-[(2S,3R)-3-[(S)-(4-methylphenyl)sulfinyl]oxiran-2-yl]ethoxy]-diphenylsilane
CID 10983467
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one
CID 14188350
Tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane
CID 134878629
(3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol
CID 134887408
tert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane
CID 134941139
(2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol
CID 134941140
tert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane
CID 134941152
tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane
CID 138983507
6-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(R)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 10462841
[2-[(S)-(4-methylphenyl)sulfinyl]-2-phenylselanylethyl]-triphenylsilane
CID 11813910
Yavjdqkwekkmsq-uhfffaoysa-
CID 23245893
(E,3S)-2-(4-methylphenyl)sulfinyl-1-triphenylsilyloct-1-en-3-ol
CID 23245908

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfinylpent-2-enoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfinylpent-2-enoxy]-diphenylsilane (CID 101461759) is tert-butyl-[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfinylpent-2-enoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfinylpent-2-enoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfinylpent-2-enoxy]-diphenylsilane is C/C(=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CS(=O)c1ccc(C)cc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfinylpent-2-enoxy]-diphenylsilane?
The InChIKey is UNMKUGNNABJUHG-PWCHEKHHSA-N. The full InChI is InChI=1S/C45H54O3SSi2/c1-36-29-31-38(32-30-36)49(46)35-43(48-51(45(6,7)8,41-25-17-11-18-26-41)42-27-19-12-20-28-42)37(2)33-34-47-50(44(3,4)5,39-21-13-9-14-22-39)40-23-15-10-16-24-40/h9-33,43H,34-35H2,1-8H3/b37-33-/t43-,49?/m1/s1.
What are the key properties of tert-butyl-[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfinylpent-2-enoxy]-diphenylsilane?
tert-butyl-[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfinylpent-2-enoxy]-diphenylsilane has a molecular weight of 731.16 g/mol, XLogP of 8.57, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfinylpent-2-enoxy]-diphenylsilane is sourced from PubChem (CID 101461759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).