[(Z,1R,2R)-1-(4-bromophenyl)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylbut-3-enoxy]-triethylsilane

C27H40BrNO2SSi — CID 138970928

IUPAC[(Z,1R,2R)-1-(4-bromophenyl)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylbut-3-enoxy]-triethylsilane
SMILESCC[Si](CC)(CC)O[C@@H](c1ccc(Br)cc1)[C@@H](/C(C)=C\[S@@](=O)(=NC)c1ccccc1)C(C)C
InChIInChI=1S/C27H40BrNO2SSi/c1-8-33(9-2,10-3)31-27(23-16-18-24(28)19-17-23)26(21(4)5)22(6)20-32(30,29-7)25-14-12-11-13-15-25/h11-21,26-27H,8-10H2,1-7H3/b22-20-/t26-,27+,32+/m1/s1
InChIKeyGRTQATRJHQLYCH-CRMCRPJDSA-N
MW550.68 g/mol
LogP8.84
Rot. Bonds11

About [(Z,1R,2R)-1-(4-bromophenyl)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylbut-3-enoxy]-triethylsilane

[(Z,1R,2R)-1-(4-bromophenyl)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylbut-3-enoxy]-triethylsilane (PubChem CID 138970928) has the molecular formula C27H40BrNO2SSi and a molecular weight of 550.68 g/mol. Its IUPAC name is [(Z,1R,2R)-1-(4-bromophenyl)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylbut-3-enoxy]-triethylsilane.

Molecular Properties

Compound Name[(Z,1R,2R)-1-(4-bromophenyl)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylbut-3-enoxy]-triethylsilane
PubChem CID138970928
Molecular FormulaC27H40BrNO2SSi
Molecular Weight550.68 g/mol
Exact Mass549.17
IUPAC Name[(Z,1R,2R)-1-(4-bromophenyl)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylbut-3-enoxy]-triethylsilane
SMILESCC[Si](CC)(CC)O[C@@H](c1ccc(Br)cc1)[C@@H](/C(C)=C\[S@@](=O)(=NC)c1ccccc1)C(C)C
InChIInChI=1S/C27H40BrNO2SSi/c1-8-33(9-2,10-3)31-27(23-16-18-24(28)19-17-23)26(21(4)5)22(6)20-32(30,29-7)25-14-12-11-13-15-25/h11-21,26-27H,8-10H2,1-7H3/b22-20-/t26-,27+,32+/m1/s1
InChIKeyGRTQATRJHQLYCH-CRMCRPJDSA-N
XLogP8.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(Z,1R,2R)-1-(4-bromophenyl)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylbut-3-enoxy]-triethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z,1R,2R)-1-(4-bromophenyl)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylbut-3-enoxy]-triethylsilane?
The IUPAC name of [(Z,1R,2R)-1-(4-bromophenyl)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylbut-3-enoxy]-triethylsilane (CID 138970928) is [(Z,1R,2R)-1-(4-bromophenyl)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylbut-3-enoxy]-triethylsilane.
What is the SMILES notation for [(Z,1R,2R)-1-(4-bromophenyl)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylbut-3-enoxy]-triethylsilane?
The canonical SMILES for [(Z,1R,2R)-1-(4-bromophenyl)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylbut-3-enoxy]-triethylsilane is CC[Si](CC)(CC)O[C@@H](c1ccc(Br)cc1)[C@@H](/C(C)=C\[S@@](=O)(=NC)c1ccccc1)C(C)C.
What is the InChIKey of [(Z,1R,2R)-1-(4-bromophenyl)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylbut-3-enoxy]-triethylsilane?
The InChIKey is GRTQATRJHQLYCH-CRMCRPJDSA-N. The full InChI is InChI=1S/C27H40BrNO2SSi/c1-8-33(9-2,10-3)31-27(23-16-18-24(28)19-17-23)26(21(4)5)22(6)20-32(30,29-7)25-14-12-11-13-15-25/h11-21,26-27H,8-10H2,1-7H3/b22-20-/t26-,27+,32+/m1/s1.
What are the key properties of [(Z,1R,2R)-1-(4-bromophenyl)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylbut-3-enoxy]-triethylsilane?
[(Z,1R,2R)-1-(4-bromophenyl)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylbut-3-enoxy]-triethylsilane has a molecular weight of 550.68 g/mol, XLogP of 8.84, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1R,2R)-1-(4-bromophenyl)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-2-propan-2-ylbut-3-enoxy]-triethylsilane is sourced from PubChem (CID 138970928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).