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

C24H34O3S2Si — CID 12066078

IUPAC[(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-dimethylsilane
SMILESCc1ccc(S(=O)/C=C(\CCO[Si](C)(C)C(C)(C)C)S(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H34O3S2Si/c1-19-8-12-21(13-9-19)28(25)18-23(16-17-27-30(6,7)24(3,4)5)29(26)22-14-10-20(2)11-15-22/h8-15,18H,16-17H2,1-7H3/b23-18+
InChIKeyLYAJWROQNMEZJO-PTGBLXJZSA-N
MW462.75 g/mol
LogP6.47
Rot. Bonds8

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

[(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-dimethylsilane (PubChem CID 12066078) has the molecular formula C24H34O3S2Si and a molecular weight of 462.75 g/mol. Its IUPAC name is [(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-dimethylsilane
PubChem CID12066078
Molecular FormulaC24H34O3S2Si
Molecular Weight462.75 g/mol
Exact Mass462.17
IUPAC Name[(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-dimethylsilane
SMILESCc1ccc(S(=O)/C=C(\CCO[Si](C)(C)C(C)(C)C)S(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H34O3S2Si/c1-19-8-12-21(13-9-19)28(25)18-23(16-17-27-30(6,7)24(3,4)5)29(26)22-14-10-20(2)11-15-22/h8-15,18H,16-17H2,1-7H3/b23-18+
InChIKeyLYAJWROQNMEZJO-PTGBLXJZSA-N
XLogP6.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.75
LogP ≤ 56.47
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-dimethylsilane?
The IUPAC name of [(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-dimethylsilane (CID 12066078) is [(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-dimethylsilane is Cc1ccc(S(=O)/C=C(\CCO[Si](C)(C)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-dimethylsilane?
The InChIKey is LYAJWROQNMEZJO-PTGBLXJZSA-N. The full InChI is InChI=1S/C24H34O3S2Si/c1-19-8-12-21(13-9-19)28(25)18-23(16-17-27-30(6,7)24(3,4)5)29(26)22-14-10-20(2)11-15-22/h8-15,18H,16-17H2,1-7H3/b23-18+.
What are the key properties of [(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-dimethylsilane?
[(E)-3,4-bis[(4-methylphenyl)sulfinyl]but-3-enoxy]-tert-butyl-dimethylsilane has a molecular weight of 462.75 g/mol, XLogP of 6.47, 8 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-dimethylsilane is sourced from PubChem (CID 12066078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).