tert-butyl-[(2R,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane

C34H48OSSi — CID 57140908

IUPACtert-butyl-[(2R,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane
SMILESCC(C)C[C@@H](C)C[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H48OSSi/c1-27(2)24-28(3)25-32(35-37(7,8)33(4,5)6)26-36-34(29-18-12-9-13-19-29,30-20-14-10-15-21-30)31-22-16-11-17-23-31/h9-23,27-28,32H,24-26H2,1-8H3/t28-,32-/m1/s1
InChIKeySLQJIIWILKGMDS-AKGWNBJDSA-N
MW532.91 g/mol
LogP10.17
Rot. Bonds12

About tert-butyl-[(2R,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane

tert-butyl-[(2R,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane (PubChem CID 57140908) has the molecular formula C34H48OSSi and a molecular weight of 532.91 g/mol. Its IUPAC name is tert-butyl-[(2R,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane
PubChem CID57140908
Molecular FormulaC34H48OSSi
Molecular Weight532.91 g/mol
Exact Mass532.32
IUPAC Nametert-butyl-[(2R,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane
SMILESCC(C)C[C@@H](C)C[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H48OSSi/c1-27(2)24-28(3)25-32(35-37(7,8)33(4,5)6)26-36-34(29-18-12-9-13-19-29,30-20-14-10-15-21-30)31-22-16-11-17-23-31/h9-23,27-28,32H,24-26H2,1-8H3/t28-,32-/m1/s1
InChIKeySLQJIIWILKGMDS-AKGWNBJDSA-N
XLogP10.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.91
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)propyl] ethanethioate
CID 169204240
2,2-Bis(phenylsulfanyl)ethyl-dimethyl-(1-phenylhex-5-en-3-yloxy)silane
CID 10719457
Trimethyl-[2-[phenyl(phenylsulfanyl)methyl]hexoxy]silane
CID 14961450
[(1R,2R)-2-benzylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-tert-butyl-dimethylsilane
CID 134929314
[(1R,2S)-2-benzylsulfanyl-2-(4-methylphenyl)-1-phenylethoxy]-tert-butyl-dimethylsilane
CID 134930055
Tert-butyl-diphenyl-(2-phenylundecan-3-yloxy)silane
CID 135001610
Tert-butyl-dimethyl-(4-phenyl-4-phenylsulfanylbutoxy)silane
CID 135030321
trimethyl-[(2R)-2-[(S)-phenyl(phenylsulfanyl)methyl]hexoxy]silane
CID 135050526
[(1S,2R)-1-methylsulfanyl-1-phenylpropan-2-yl]oxy-triphenylsilane
CID 135079533
tert-butyl-[(3R,4R,5S)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane
CID 154722509
tert-butyl-[(3R,4R,5R)-5-butylsulfanyl-4-methyl-1-phenylhexan-3-yl]oxy-dimethylsilane
CID 154722620
CID 176433612
CID 176433612

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2R,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane (CID 57140908) is tert-butyl-[(2R,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane is CC(C)C[C@@H](C)C[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane?
The InChIKey is SLQJIIWILKGMDS-AKGWNBJDSA-N. The full InChI is InChI=1S/C34H48OSSi/c1-27(2)24-28(3)25-32(35-37(7,8)33(4,5)6)26-36-34(29-18-12-9-13-19-29,30-20-14-10-15-21-30)31-22-16-11-17-23-31/h9-23,27-28,32H,24-26H2,1-8H3/t28-,32-/m1/s1.
What are the key properties of tert-butyl-[(2R,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane?
tert-butyl-[(2R,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane has a molecular weight of 532.91 g/mol, XLogP of 10.17, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 57140908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).