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

C28H36OSSi — CID 134929314

IUPAC[(1R,2R)-2-benzylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-tert-butyl-dimethylsilane
SMILESCc1ccc([C@@H](SCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C28H36OSSi/c1-22-17-19-25(20-18-22)27(30-21-23-13-9-7-10-14-23)26(24-15-11-8-12-16-24)29-31(5,6)28(2,3)4/h7-20,26-27H,21H2,1-6H3/t26-,27-/m1/s1
InChIKeyMYXNYLRRODUYSZ-KAYWLYCHSA-N
MW448.75 g/mol
LogP8.73
Rot. Bonds8

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

[(1R,2R)-2-benzylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-tert-butyl-dimethylsilane (PubChem CID 134929314) has the molecular formula C28H36OSSi and a molecular weight of 448.75 g/mol. Its IUPAC name is [(1R,2R)-2-benzylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,2R)-2-benzylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-tert-butyl-dimethylsilane
PubChem CID134929314
Molecular FormulaC28H36OSSi
Molecular Weight448.75 g/mol
Exact Mass448.23
IUPAC Name[(1R,2R)-2-benzylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-tert-butyl-dimethylsilane
SMILESCc1ccc([C@@H](SCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C28H36OSSi/c1-22-17-19-25(20-18-22)27(30-21-23-13-9-7-10-14-23)26(24-15-11-8-12-16-24)29-31(5,6)28(2,3)4/h7-20,26-27H,21H2,1-6H3/t26-,27-/m1/s1
InChIKeyMYXNYLRRODUYSZ-KAYWLYCHSA-N
XLogP8.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.75
LogP ≤ 58.73
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

Dimethyl(diphenylmethoxy)phenylsilane
CID 3417473
tert-butyl-[[(2R,3S,4S)-4-fluoro-3-phenylmethoxythiolan-2-yl]methoxy]-diphenylsilane
CID 10767090
1-Phenylethoxy(diphenyl)silane
CID 11034062
(1S,2S)-2-benzylsulfanyl-1,2-diphenylethanol
CID 16220331
2,2-Bis(phenylsulfanyl)ethyl-dimethyl-(1-phenylhex-5-en-3-yloxy)silane
CID 10719457
tert-butyl-dimethyl-[[(8Z)-2-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,8,10(14),11,15-heptaenyl]oxy]silane
CID 10871421
Diphenyl[(1S)-1-phenylethoxy]silane
CID 10957689
(1S)-1-phenyl-2-[2-[(2S)-2-phenyl-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol
CID 11015561
[1,3-Dithian-2-yl(phenyl)methoxy]-trimethylsilane
CID 11022916
triethyl-[(2E)-4-methyl-1,2-diphenylpenta-2,4-dienoxy]silane
CID 11152747
tert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-1-(4-methylphenyl)pent-3-enoxy]-dimethylsilane
CID 11201083
(E)-3-dodecylsulfanyl-1,2,3-triphenylprop-2-en-1-ol
CID 11329249

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-benzylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,2R)-2-benzylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-tert-butyl-dimethylsilane (CID 134929314) is [(1R,2R)-2-benzylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,2R)-2-benzylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,2R)-2-benzylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-tert-butyl-dimethylsilane is Cc1ccc([C@@H](SCc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of [(1R,2R)-2-benzylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-tert-butyl-dimethylsilane?
The InChIKey is MYXNYLRRODUYSZ-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H36OSSi/c1-22-17-19-25(20-18-22)27(30-21-23-13-9-7-10-14-23)26(24-15-11-8-12-16-24)29-31(5,6)28(2,3)4/h7-20,26-27H,21H2,1-6H3/t26-,27-/m1/s1.
What are the key properties of [(1R,2R)-2-benzylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-tert-butyl-dimethylsilane?
[(1R,2R)-2-benzylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-tert-butyl-dimethylsilane has a molecular weight of 448.75 g/mol, XLogP of 8.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-benzylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 134929314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).