tert-butyl-[deuterio-(4-methylphenyl)sulfanyl-phenylmethoxy]-dimethylsilane

C20H28OSSi — CID 10617531

IUPACtert-butyl-[deuterio-(4-methylphenyl)sulfanyl-phenylmethoxy]-dimethylsilane
SMILES[2H]C(O[Si](C)(C)C(C)(C)C)(Sc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H28OSSi/c1-16-12-14-18(15-13-16)22-19(17-10-8-7-9-11-17)21-23(5,6)20(2,3)4/h7-15,19H,1-6H3/i19D
InChIKeyKCXLKYBVTAMMIN-YUIGOLOMSA-N
MW345.60 g/mol
LogP6.81
Rot. Bonds5

About tert-butyl-[deuterio-(4-methylphenyl)sulfanyl-phenylmethoxy]-dimethylsilane

tert-butyl-[deuterio-(4-methylphenyl)sulfanyl-phenylmethoxy]-dimethylsilane (PubChem CID 10617531) has the molecular formula C20H28OSSi and a molecular weight of 345.60 g/mol. Its IUPAC name is tert-butyl-[deuterio-(4-methylphenyl)sulfanyl-phenylmethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[deuterio-(4-methylphenyl)sulfanyl-phenylmethoxy]-dimethylsilane
PubChem CID10617531
Molecular FormulaC20H28OSSi
Molecular Weight345.60 g/mol
Exact Mass345.17
IUPAC Nametert-butyl-[deuterio-(4-methylphenyl)sulfanyl-phenylmethoxy]-dimethylsilane
SMILES[2H]C(O[Si](C)(C)C(C)(C)C)(Sc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H28OSSi/c1-16-12-14-18(15-13-16)22-19(17-10-8-7-9-11-17)21-23(5,6)20(2,3)4/h7-15,19H,1-6H3/i19D
InChIKeyKCXLKYBVTAMMIN-YUIGOLOMSA-N
XLogP6.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.60
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate
CID 134937106
tert-butyl-dimethyl-[1-(4-methylphenyl)sulfanylpropan-2-yloxy]silane
CID 12061429
tert-butyl-dimethyl-[(1R,2S)-2-(4-methylphenyl)-1-phenyl-2-propylsulfanylethoxy]silane
CID 134929229
tert-butyl-dimethyl-[(S)-[(2R,3R)-3-(4-methylphenyl)sulfanyl-3-nitrooxiran-2-yl]-phenylmethoxy]silane
CID 11796955
tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(4-phenylphenyl)ethoxy]-dimethylsilane
CID 11467474
2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)-N-phenylacetamide
CID 12968566
4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid
CID 18350730
1-[tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one
CID 138977697
tert-butyl-[(E,1S)-4-methoxy-1,4-diphenylbut-2-enoxy]-dimethylsilane
CID 101242327
tert-butyl-(3,3-dibromo-1-phenylpropoxy)-dimethylsilane
CID 15262613
tert-butyl-dimethyl-[(3S)-4-phenylpent-1-en-3-yl]oxysilane
CID 154488375
(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-methyl-1-phenylpropan-2-amine
CID 122223185

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[deuterio-(4-methylphenyl)sulfanyl-phenylmethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[deuterio-(4-methylphenyl)sulfanyl-phenylmethoxy]-dimethylsilane (CID 10617531) is tert-butyl-[deuterio-(4-methylphenyl)sulfanyl-phenylmethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[deuterio-(4-methylphenyl)sulfanyl-phenylmethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[deuterio-(4-methylphenyl)sulfanyl-phenylmethoxy]-dimethylsilane is [2H]C(O[Si](C)(C)C(C)(C)C)(Sc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of tert-butyl-[deuterio-(4-methylphenyl)sulfanyl-phenylmethoxy]-dimethylsilane?
The InChIKey is KCXLKYBVTAMMIN-YUIGOLOMSA-N. The full InChI is InChI=1S/C20H28OSSi/c1-16-12-14-18(15-13-16)22-19(17-10-8-7-9-11-17)21-23(5,6)20(2,3)4/h7-15,19H,1-6H3/i19D.
What are the key properties of tert-butyl-[deuterio-(4-methylphenyl)sulfanyl-phenylmethoxy]-dimethylsilane?
tert-butyl-[deuterio-(4-methylphenyl)sulfanyl-phenylmethoxy]-dimethylsilane has a molecular weight of 345.60 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[deuterio-(4-methylphenyl)sulfanyl-phenylmethoxy]-dimethylsilane is sourced from PubChem (CID 10617531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).