2,6-ditert-butyl-4-[[dibutyl-(2-ethoxyphenyl)silyl]methylsulfanyl]phenol

C31H50O2SSi — CID 91302127

IUPAC2,6-ditert-butyl-4-[[dibutyl-(2-ethoxyphenyl)silyl]methylsulfanyl]phenol
SMILESCCCC[Si](CCCC)(CSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccccc1OCC
InChIInChI=1S/C31H50O2SSi/c1-10-13-19-35(20-14-11-2,28-18-16-15-17-27(28)33-12-3)23-34-24-21-25(30(4,5)6)29(32)26(22-24)31(7,8)9/h15-18,21-22,32H,10-14,19-20,23H2,1-9H3
InChIKeyCJJZFSTXTGWEGL-UHFFFAOYSA-N
MW514.89 g/mol
LogP8.97
Rot. Bonds12

About 2,6-ditert-butyl-4-[[dibutyl-(2-ethoxyphenyl)silyl]methylsulfanyl]phenol

2,6-ditert-butyl-4-[[dibutyl-(2-ethoxyphenyl)silyl]methylsulfanyl]phenol (PubChem CID 91302127) has the molecular formula C31H50O2SSi and a molecular weight of 514.89 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[dibutyl-(2-ethoxyphenyl)silyl]methylsulfanyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[dibutyl-(2-ethoxyphenyl)silyl]methylsulfanyl]phenol
PubChem CID91302127
Molecular FormulaC31H50O2SSi
Molecular Weight514.89 g/mol
Exact Mass514.33
IUPAC Name2,6-ditert-butyl-4-[[dibutyl-(2-ethoxyphenyl)silyl]methylsulfanyl]phenol
SMILESCCCC[Si](CCCC)(CSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccccc1OCC
InChIInChI=1S/C31H50O2SSi/c1-10-13-19-35(20-14-11-2,28-18-16-15-17-27(28)33-12-3)23-34-24-21-25(30(4,5)6)29(32)26(22-24)31(7,8)9/h15-18,21-22,32H,10-14,19-20,23H2,1-9H3
InChIKeyCJJZFSTXTGWEGL-UHFFFAOYSA-N
XLogP8.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.89
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[dibutyl-(2-ethoxyphenyl)silyl]methylsulfanyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[dibutyl-(2-ethoxyphenyl)silyl]methylsulfanyl]phenol (CID 91302127) is 2,6-ditert-butyl-4-[[dibutyl-(2-ethoxyphenyl)silyl]methylsulfanyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[dibutyl-(2-ethoxyphenyl)silyl]methylsulfanyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[dibutyl-(2-ethoxyphenyl)silyl]methylsulfanyl]phenol is CCCC[Si](CCCC)(CSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccccc1OCC.
What is the InChIKey of 2,6-ditert-butyl-4-[[dibutyl-(2-ethoxyphenyl)silyl]methylsulfanyl]phenol?
The InChIKey is CJJZFSTXTGWEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O2SSi/c1-10-13-19-35(20-14-11-2,28-18-16-15-17-27(28)33-12-3)23-34-24-21-25(30(4,5)6)29(32)26(22-24)31(7,8)9/h15-18,21-22,32H,10-14,19-20,23H2,1-9H3.
What are the key properties of 2,6-ditert-butyl-4-[[dibutyl-(2-ethoxyphenyl)silyl]methylsulfanyl]phenol?
2,6-ditert-butyl-4-[[dibutyl-(2-ethoxyphenyl)silyl]methylsulfanyl]phenol has a molecular weight of 514.89 g/mol, XLogP of 8.97, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[dibutyl-(2-ethoxyphenyl)silyl]methylsulfanyl]phenol is sourced from PubChem (CID 91302127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).