tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane

C31H34O2SSi — CID 134878629

IUPACtert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane
SMILESCc1ccc(S(=O)CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C31H34O2SSi/c1-25-20-22-27(23-21-25)34(32)24-30(26-14-8-5-9-15-26)33-35(31(2,3)4,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-23,30H,24H2,1-4H3
InChIKeyUKVBZCWCBRLTOO-UHFFFAOYSA-N
MW498.76 g/mol
LogP6.42
Rot. Bonds8

About tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane

tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane (PubChem CID 134878629) has the molecular formula C31H34O2SSi and a molecular weight of 498.76 g/mol. Its IUPAC name is tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane
PubChem CID134878629
Molecular FormulaC31H34O2SSi
Molecular Weight498.76 g/mol
Exact Mass498.20
IUPAC Nametert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane
SMILESCc1ccc(S(=O)CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C31H34O2SSi/c1-25-20-22-27(23-21-25)34(32)24-30(26-14-8-5-9-15-26)33-35(31(2,3)4,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-23,30H,24H2,1-4H3
InChIKeyUKVBZCWCBRLTOO-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.76
LogP ≤ 56.42
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

(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol
CID 101461761
(Z,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpent-3-en-2-ol
CID 100945072
(2R,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpentane-2,3-diol
CID 101048838
(2R,3S,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpentane-2,3-diol
CID 100945074
(2S,3R,4R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpentane-2,3-diol
CID 101461770
(2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol
CID 11006823
(1R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026508
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026509
(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutan-1-ol
CID 11352483
N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide
CID 101338892
N-ethyl-2-(4-methylphenyl)sulfinyl-1-phenylethanamine
CID 64658277
tert-butyl-[[(2R,3R)-3-[(S)-(4-methylphenyl)sulfinyl]oxiran-2-yl]methoxy]-diphenylsilane
CID 10863309

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane (CID 134878629) is tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane is Cc1ccc(S(=O)CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane?
The InChIKey is UKVBZCWCBRLTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O2SSi/c1-25-20-22-27(23-21-25)34(32)24-30(26-14-8-5-9-15-26)33-35(31(2,3)4,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-23,30H,24H2,1-4H3.
What are the key properties of tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane?
tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane has a molecular weight of 498.76 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane is sourced from PubChem (CID 134878629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).