tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;tert-butyl-chloro-diphenylsilane

C56H71ClO2S2Si3 — CID 88602313

IUPACtert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;tert-butyl-chloro-diphenylsilane
SMILESCC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.CSC1(SC)C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H52O2S2Si2.C16H19ClSi/c1-38(2,3)45(33-21-13-9-14-22-33,34-23-15-10-16-24-34)41-30-32-29-40(43-7,44-8)37(32)31-42-46(39(4,5)6,35-25-17-11-18-26-35)36-27-19-12-20-28-36;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h9-28,32,37H,29-31H2,1-8H3;4-13H,1-3H3/t32-,37-;/m0./s1
InChIKeyISZQEGOLJBZGEL-PRLOVNCOSA-N
MW960.03 g/mol
LogP11.98
Rot. Bonds14

About tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;tert-butyl-chloro-diphenylsilane

tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;tert-butyl-chloro-diphenylsilane (PubChem CID 88602313) has the molecular formula C56H71ClO2S2Si3 and a molecular weight of 960.03 g/mol. Its IUPAC name is tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;tert-butyl-chloro-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;tert-butyl-chloro-diphenylsilane
PubChem CID88602313
Molecular FormulaC56H71ClO2S2Si3
Molecular Weight960.03 g/mol
Exact Mass958.39
IUPAC Nametert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;tert-butyl-chloro-diphenylsilane
SMILESCC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.CSC1(SC)C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H52O2S2Si2.C16H19ClSi/c1-38(2,3)45(33-21-13-9-14-22-33,34-23-15-10-16-24-34)41-30-32-29-40(43-7,44-8)37(32)31-42-46(39(4,5)6,35-25-17-11-18-26-35)36-27-19-12-20-28-36;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h9-28,32,37H,29-31H2,1-8H3;4-13H,1-3H3/t32-,37-;/m0./s1
InChIKeyISZQEGOLJBZGEL-PRLOVNCOSA-N
XLogP11.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.03
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;tert-butyl-chloro-diphenylsilane?
The IUPAC name of tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;tert-butyl-chloro-diphenylsilane (CID 88602313) is tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;tert-butyl-chloro-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;tert-butyl-chloro-diphenylsilane?
The canonical SMILES for tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;tert-butyl-chloro-diphenylsilane is CC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.CSC1(SC)C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;tert-butyl-chloro-diphenylsilane?
The InChIKey is ISZQEGOLJBZGEL-PRLOVNCOSA-N. The full InChI is InChI=1S/C40H52O2S2Si2.C16H19ClSi/c1-38(2,3)45(33-21-13-9-14-22-33,34-23-15-10-16-24-34)41-30-32-29-40(43-7,44-8)37(32)31-42-46(39(4,5)6,35-25-17-11-18-26-35)36-27-19-12-20-28-36;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h9-28,32,37H,29-31H2,1-8H3;4-13H,1-3H3/t32-,37-;/m0./s1.
What are the key properties of tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;tert-butyl-chloro-diphenylsilane?
tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;tert-butyl-chloro-diphenylsilane has a molecular weight of 960.03 g/mol, XLogP of 11.98, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;tert-butyl-chloro-diphenylsilane is sourced from PubChem (CID 88602313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).