tert-butyl-[(1R,2R)-2-tert-butylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-dimethylsilane

C25H38OSSi — CID 134929578

IUPACtert-butyl-[(1R,2R)-2-tert-butylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-dimethylsilane
SMILESCc1ccc([C@@H](SC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C25H38OSSi/c1-19-15-17-21(18-16-19)23(27-24(2,3)4)22(20-13-11-10-12-14-20)26-28(8,9)25(5,6)7/h10-18,22-23H,1-9H3/t22-,23-/m1/s1
InChIKeyZPAHIXZOIODNLP-DHIUTWEWSA-N
MW414.73 g/mol
LogP8.33
Rot. Bonds6

About tert-butyl-[(1R,2R)-2-tert-butylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-dimethylsilane

tert-butyl-[(1R,2R)-2-tert-butylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-dimethylsilane (PubChem CID 134929578) has the molecular formula C25H38OSSi and a molecular weight of 414.73 g/mol. Its IUPAC name is tert-butyl-[(1R,2R)-2-tert-butylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1R,2R)-2-tert-butylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-dimethylsilane
PubChem CID134929578
Molecular FormulaC25H38OSSi
Molecular Weight414.73 g/mol
Exact Mass414.24
IUPAC Nametert-butyl-[(1R,2R)-2-tert-butylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-dimethylsilane
SMILESCc1ccc([C@@H](SC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C25H38OSSi/c1-19-15-17-21(18-16-19)23(27-24(2,3)4)22(20-13-11-10-12-14-20)26-28(8,9)25(5,6)7/h10-18,22-23H,1-9H3/t22-,23-/m1/s1
InChIKeyZPAHIXZOIODNLP-DHIUTWEWSA-N
XLogP8.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.73
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Silane, (diphenylmethoxy)trimethyl-
CID 597386
Silane, dimethylphenyl(1-phenylethoxy)-
CID 11054287
tert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-1-[4-(trifluoromethyl)phenyl]pent-3-enoxy]-dimethylsilane
CID 12124315
dimethyl-phenyl-[(Z)-5-triethylsilyloxy-5-[4-(trifluoromethyl)phenyl]pent-2-enyl]silane
CID 154720026
(1R,2S)-2-tert-butylsulfanyl-1,3-diphenylpropan-1-ol
CID 15257346
Benzhydryloxy(triethyl)silane
CID 11403798
Benzhydryloxy-tert-butyl-dimethylsilane
CID 11483397
Tert-butyl-dimethyl-[(4-phenylphenyl)methoxy]silane
CID 11738087
triethyl-[(E)-2-methyl-1,3-diphenylprop-2-enoxy]silane
CID 12130401
triethyl-[(E,1R)-2-methyl-1,3-diphenylprop-2-enoxy]silane
CID 102515903
(2,2-Difluoro-1-phenyl-2-phenylsulfanylethoxy)-trimethylsilane
CID 102468059
Dimethyl-phenyl-[1-[4-(trifluoromethyl)phenyl]ethoxy]silane
CID 142748813

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,2R)-2-tert-butylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1R,2R)-2-tert-butylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-dimethylsilane (CID 134929578) is tert-butyl-[(1R,2R)-2-tert-butylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1R,2R)-2-tert-butylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1R,2R)-2-tert-butylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-dimethylsilane is Cc1ccc([C@@H](SC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of tert-butyl-[(1R,2R)-2-tert-butylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-dimethylsilane?
The InChIKey is ZPAHIXZOIODNLP-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H38OSSi/c1-19-15-17-21(18-16-19)23(27-24(2,3)4)22(20-13-11-10-12-14-20)26-28(8,9)25(5,6)7/h10-18,22-23H,1-9H3/t22-,23-/m1/s1.
What are the key properties of tert-butyl-[(1R,2R)-2-tert-butylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-dimethylsilane?
tert-butyl-[(1R,2R)-2-tert-butylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-dimethylsilane has a molecular weight of 414.73 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2R)-2-tert-butylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-dimethylsilane is sourced from PubChem (CID 134929578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).