tert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane

C37H54OSSi — CID 57186823

IUPACtert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane
SMILESCCCCCCC[C@@H](C)C[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H54OSSi/c1-8-9-10-11-15-22-31(2)29-35(38-40(6,7)36(3,4)5)30-39-37(32-23-16-12-17-24-32,33-25-18-13-19-26-33)34-27-20-14-21-28-34/h12-14,16-21,23-28,31,35H,8-11,15,22,29-30H2,1-7H3/t31-,35+/m1/s1
InChIKeyBBJRUDYIOMSJIR-NQVJXQQZSA-N
MW574.99 g/mol
LogP11.49
Rot. Bonds16

About tert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane

tert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane (PubChem CID 57186823) has the molecular formula C37H54OSSi and a molecular weight of 574.99 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane
PubChem CID57186823
Molecular FormulaC37H54OSSi
Molecular Weight574.99 g/mol
Exact Mass574.37
IUPAC Nametert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane
SMILESCCCCCCC[C@@H](C)C[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H54OSSi/c1-8-9-10-11-15-22-31(2)29-35(38-40(6,7)36(3,4)5)30-39-37(32-23-16-12-17-24-32,33-25-18-13-19-26-33)34-27-20-14-21-28-34/h12-14,16-21,23-28,31,35H,8-11,15,22,29-30H2,1-7H3/t31-,35+/m1/s1
InChIKeyBBJRUDYIOMSJIR-NQVJXQQZSA-N
XLogP11.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.99
LogP ≤ 511.49
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

S-[3-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)propyl] ethanethioate
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2,2-Bis(phenylsulfanyl)ethyl-dimethyl-(1-phenylhex-5-en-3-yloxy)silane
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tert-butyl-dimethyl-[(2-phenyl-3,6-dihydro-2H-thiopyran-4-yl)oxy]silane
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Trimethyl-[2-[phenyl(phenylsulfanyl)methyl]hexoxy]silane
CID 14961450
2-[(1R,4aS,8aR)-8-methyl-1-phenylsulfanyl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-yl]ethoxy-tert-butyl-diphenylsilane
CID 134837527
tert-butyl-dimethyl-[(1R)-3-phenyl-1-[(2S)-thiiran-2-yl]propoxy]silane
CID 134928109
tert-butyl-[(1R,2R)-2-ethylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-dimethylsilane
CID 134929228
tert-butyl-dimethyl-[(1R,2S)-2-(4-methylphenyl)-1-phenyl-2-propylsulfanylethoxy]silane
CID 134929229
tert-butyl-[(1R,2S)-2-ethylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-diphenylsilane
CID 134929231
[(1R,2R)-2-benzylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-tert-butyl-dimethylsilane
CID 134929314
tert-butyl-dimethyl-[(1R,2R)-2-(4-methylphenyl)-1-phenyl-2-propylsulfanylethoxy]silane
CID 134929576
tert-butyl-dimethyl-[(1R,2S)-2-(4-methylphenyl)-1-phenyl-2-propan-2-ylsulfanylethoxy]silane
CID 134929577

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane?
The IUPAC name of tert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane (CID 57186823) is tert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane.
What is the SMILES notation for tert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane?
The canonical SMILES for tert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane is CCCCCCC[C@@H](C)C[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane?
The InChIKey is BBJRUDYIOMSJIR-NQVJXQQZSA-N. The full InChI is InChI=1S/C37H54OSSi/c1-8-9-10-11-15-22-31(2)29-35(38-40(6,7)36(3,4)5)30-39-37(32-23-16-12-17-24-32,33-25-18-13-19-26-33)34-27-20-14-21-28-34/h12-14,16-21,23-28,31,35H,8-11,15,22,29-30H2,1-7H3/t31-,35+/m1/s1.
What are the key properties of tert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane?
tert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane has a molecular weight of 574.99 g/mol, XLogP of 11.49, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane is sourced from PubChem (CID 57186823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).