tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-bis(methylsulfanyl)butanoate

C26H38O3S2Si — CID 59850537

IUPACtert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-bis(methylsulfanyl)butanoate
SMILESCSC(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(SC)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38O3S2Si/c1-24(2,3)29-23(27)26(30-7,31-8)19-20-28-32(25(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18H,19-20H2,1-8H3
InChIKeyVGBZJPNLQNBLBK-UHFFFAOYSA-N
MW490.81 g/mol
LogP5.72
Rot. Bonds9

About tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-bis(methylsulfanyl)butanoate

tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-bis(methylsulfanyl)butanoate (PubChem CID 59850537) has the molecular formula C26H38O3S2Si and a molecular weight of 490.81 g/mol. Its IUPAC name is tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-bis(methylsulfanyl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-bis(methylsulfanyl)butanoate
PubChem CID59850537
Molecular FormulaC26H38O3S2Si
Molecular Weight490.81 g/mol
Exact Mass490.20
IUPAC Nametert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-bis(methylsulfanyl)butanoate
SMILESCSC(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(SC)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38O3S2Si/c1-24(2,3)29-23(27)26(30-7,31-8)19-20-28-32(25(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18H,19-20H2,1-8H3
InChIKeyVGBZJPNLQNBLBK-UHFFFAOYSA-N
XLogP5.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.81
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-bis(methylsulfanyl)butanoate?
The IUPAC name of tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-bis(methylsulfanyl)butanoate (CID 59850537) is tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-bis(methylsulfanyl)butanoate.
What is the SMILES notation for tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-bis(methylsulfanyl)butanoate?
The canonical SMILES for tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-bis(methylsulfanyl)butanoate is CSC(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(SC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-bis(methylsulfanyl)butanoate?
The InChIKey is VGBZJPNLQNBLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O3S2Si/c1-24(2,3)29-23(27)26(30-7,31-8)19-20-28-32(25(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18H,19-20H2,1-8H3.
What are the key properties of tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-bis(methylsulfanyl)butanoate?
tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-bis(methylsulfanyl)butanoate has a molecular weight of 490.81 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-bis(methylsulfanyl)butanoate is sourced from PubChem (CID 59850537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).