tert-butyl-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfanyl-2-phenylethoxy]-dimethylsilane

C27H44O2SSi2 — CID 10097035

IUPACtert-butyl-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfanyl-2-phenylethoxy]-dimethylsilane
SMILESCc1ccc(S[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C27H44O2SSi2/c1-21-17-19-23(20-18-21)30-25(29-32(10,11)27(5,6)7)24(22-15-13-12-14-16-22)28-31(8,9)26(2,3)4/h12-20,24-25H,1-11H3/t24-,25+/m0/s1
InChIKeyIUXDHRRDXYXQIW-LOSJGSFVSA-N
MW488.89 g/mol
LogP9.20
Rot. Bonds8

About tert-butyl-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfanyl-2-phenylethoxy]-dimethylsilane

tert-butyl-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfanyl-2-phenylethoxy]-dimethylsilane (PubChem CID 10097035) has the molecular formula C27H44O2SSi2 and a molecular weight of 488.89 g/mol. Its IUPAC name is tert-butyl-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfanyl-2-phenylethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfanyl-2-phenylethoxy]-dimethylsilane
PubChem CID10097035
Molecular FormulaC27H44O2SSi2
Molecular Weight488.89 g/mol
Exact Mass488.26
IUPAC Nametert-butyl-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfanyl-2-phenylethoxy]-dimethylsilane
SMILESCc1ccc(S[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C27H44O2SSi2/c1-21-17-19-23(20-18-21)30-25(29-32(10,11)27(5,6)7)24(22-15-13-12-14-16-22)28-31(8,9)26(2,3)4/h12-20,24-25H,1-11H3/t24-,25+/m0/s1
InChIKeyIUXDHRRDXYXQIW-LOSJGSFVSA-N
XLogP9.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.89
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2,2-Difluoro-2-(4-methylphenyl)sulfanyl-1-phenylethoxy]-trimethylsilane
CID 132604593
[4-(Butylthio)phenyl](phenyl)methanol
CID 70791301
(2,2-Difluoro-1-phenyl-2-phenylsulfanylethoxy)-trimethylsilane
CID 102468059
[2-(3-Fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfanylphenyl)pent-2-enyl]-dimethyl-[(2-methylpropan-2-yl)oxy]silane
CID 54252311
[(Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfanylphenyl)pent-2-enyl]-dimethyl-[(2-methylpropan-2-yl)oxy]silane
CID 70275690
Trimethyl-[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethoxy]silane
CID 90402467
Tert-butyl-[[4-[ditert-butyl(fluoro)-lambda4-sulfanyl]phenyl]methoxy]-dimethylsilane
CID 174039863
2,2-Bis(phenylsulfanyl)ethyl-dimethyl-(1-phenylhex-5-en-3-yloxy)silane
CID 10719457
Tert-butyl-dimethyl-(2-methylsulfanyl-1-phenylethoxy)silane
CID 12061430
Trimethyl-(1-phenyl-1-phenylsulfanylbut-3-enoxy)silane
CID 12641117
[2-(4-Methylphenyl)sulfinylphenyl]methoxy-tri(propan-2-yl)silane
CID 72962573
Tert-butyl-dimethyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]silane
CID 73112372

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfanyl-2-phenylethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfanyl-2-phenylethoxy]-dimethylsilane (CID 10097035) is tert-butyl-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfanyl-2-phenylethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfanyl-2-phenylethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfanyl-2-phenylethoxy]-dimethylsilane is Cc1ccc(S[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of tert-butyl-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfanyl-2-phenylethoxy]-dimethylsilane?
The InChIKey is IUXDHRRDXYXQIW-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H44O2SSi2/c1-21-17-19-23(20-18-21)30-25(29-32(10,11)27(5,6)7)24(22-15-13-12-14-16-22)28-31(8,9)26(2,3)4/h12-20,24-25H,1-11H3/t24-,25+/m0/s1.
What are the key properties of tert-butyl-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfanyl-2-phenylethoxy]-dimethylsilane?
tert-butyl-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfanyl-2-phenylethoxy]-dimethylsilane has a molecular weight of 488.89 g/mol, XLogP of 9.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfanyl-2-phenylethoxy]-dimethylsilane is sourced from PubChem (CID 10097035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).