[(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-diphenylsilane

C34H38O3S2Si — CID 11966388

IUPAC[(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-diphenylsilane
SMILESCc1ccc(S(=O)/C=C(\CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)S(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H38O3S2Si/c1-27-16-20-29(21-17-27)38(35)26-31(39(36)30-22-18-28(2)19-23-30)24-25-37-40(34(3,4)5,32-12-8-6-9-13-32)33-14-10-7-11-15-33/h6-23,26H,24-25H2,1-5H3/b31-26+
InChIKeyBKBFOUYLWRAUJC-GKPLWNPISA-N
MW586.90 g/mol
LogP7.03
Rot. Bonds10

About [(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-diphenylsilane

[(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-diphenylsilane (PubChem CID 11966388) has the molecular formula C34H38O3S2Si and a molecular weight of 586.90 g/mol. Its IUPAC name is [(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-diphenylsilane
PubChem CID11966388
Molecular FormulaC34H38O3S2Si
Molecular Weight586.90 g/mol
Exact Mass586.20
IUPAC Name[(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-diphenylsilane
SMILESCc1ccc(S(=O)/C=C(\CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)S(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H38O3S2Si/c1-27-16-20-29(21-17-27)38(35)26-31(39(36)30-22-18-28(2)19-23-30)24-25-37-40(34(3,4)5,32-12-8-6-9-13-32)33-14-10-7-11-15-33/h6-23,26H,24-25H2,1-5H3/b31-26+
InChIKeyBKBFOUYLWRAUJC-GKPLWNPISA-N
XLogP7.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.90
LogP ≤ 57.03
H-Bond Donors ≤ 50
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 [(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-diphenylsilane?
The IUPAC name of [(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-diphenylsilane (CID 11966388) is [(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-diphenylsilane.
What is the SMILES notation for [(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-diphenylsilane?
The canonical SMILES for [(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-diphenylsilane is Cc1ccc(S(=O)/C=C(\CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)S(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-diphenylsilane?
The InChIKey is BKBFOUYLWRAUJC-GKPLWNPISA-N. The full InChI is InChI=1S/C34H38O3S2Si/c1-27-16-20-29(21-17-27)38(35)26-31(39(36)30-22-18-28(2)19-23-30)24-25-37-40(34(3,4)5,32-12-8-6-9-13-32)33-14-10-7-11-15-33/h6-23,26H,24-25H2,1-5H3/b31-26+.
What are the key properties of [(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-diphenylsilane?
[(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-diphenylsilane has a molecular weight of 586.90 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 11966388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).