4-[[(4-aminophenyl)-dimethylsilyl]methylsulfanyl]-2,5-ditert-butylphenol

C23H35NOSSi — CID 19971913

IUPAC4-[[(4-aminophenyl)-dimethylsilyl]methylsulfanyl]-2,5-ditert-butylphenol
SMILESCC(C)(C)c1cc(SC[Si](C)(C)c2ccc(N)cc2)c(C(C)(C)C)cc1O
InChIInChI=1S/C23H35NOSSi/c1-22(2,3)18-14-21(19(13-20(18)25)23(4,5)6)26-15-27(7,8)17-11-9-16(24)10-12-17/h9-14,25H,15,24H2,1-8H3
InChIKeyQVAWVGCVZIWGMZ-UHFFFAOYSA-N
MW401.69 g/mol
LogP5.82
Rot. Bonds4

About 4-[[(4-aminophenyl)-dimethylsilyl]methylsulfanyl]-2,5-ditert-butylphenol

4-[[(4-aminophenyl)-dimethylsilyl]methylsulfanyl]-2,5-ditert-butylphenol (PubChem CID 19971913) has the molecular formula C23H35NOSSi and a molecular weight of 401.69 g/mol. Its IUPAC name is 4-[[(4-aminophenyl)-dimethylsilyl]methylsulfanyl]-2,5-ditert-butylphenol.

Molecular Properties

Compound Name4-[[(4-aminophenyl)-dimethylsilyl]methylsulfanyl]-2,5-ditert-butylphenol
PubChem CID19971913
Molecular FormulaC23H35NOSSi
Molecular Weight401.69 g/mol
Exact Mass401.22
IUPAC Name4-[[(4-aminophenyl)-dimethylsilyl]methylsulfanyl]-2,5-ditert-butylphenol
SMILESCC(C)(C)c1cc(SC[Si](C)(C)c2ccc(N)cc2)c(C(C)(C)C)cc1O
InChIInChI=1S/C23H35NOSSi/c1-22(2,3)18-14-21(19(13-20(18)25)23(4,5)6)26-15-27(7,8)17-11-9-16(24)10-12-17/h9-14,25H,15,24H2,1-8H3
InChIKeyQVAWVGCVZIWGMZ-UHFFFAOYSA-N
XLogP5.82
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.69
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-aminophenyl)-dimethylsilyl]methylsulfanyl]-2,5-ditert-butylphenol?
The IUPAC name of 4-[[(4-aminophenyl)-dimethylsilyl]methylsulfanyl]-2,5-ditert-butylphenol (CID 19971913) is 4-[[(4-aminophenyl)-dimethylsilyl]methylsulfanyl]-2,5-ditert-butylphenol.
What is the SMILES notation for 4-[[(4-aminophenyl)-dimethylsilyl]methylsulfanyl]-2,5-ditert-butylphenol?
The canonical SMILES for 4-[[(4-aminophenyl)-dimethylsilyl]methylsulfanyl]-2,5-ditert-butylphenol is CC(C)(C)c1cc(SC[Si](C)(C)c2ccc(N)cc2)c(C(C)(C)C)cc1O.
What is the InChIKey of 4-[[(4-aminophenyl)-dimethylsilyl]methylsulfanyl]-2,5-ditert-butylphenol?
The InChIKey is QVAWVGCVZIWGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NOSSi/c1-22(2,3)18-14-21(19(13-20(18)25)23(4,5)6)26-15-27(7,8)17-11-9-16(24)10-12-17/h9-14,25H,15,24H2,1-8H3.
What are the key properties of 4-[[(4-aminophenyl)-dimethylsilyl]methylsulfanyl]-2,5-ditert-butylphenol?
4-[[(4-aminophenyl)-dimethylsilyl]methylsulfanyl]-2,5-ditert-butylphenol has a molecular weight of 401.69 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-aminophenyl)-dimethylsilyl]methylsulfanyl]-2,5-ditert-butylphenol is sourced from PubChem (CID 19971913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).