triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1-phenyl-2-propan-2-ylbut-3-enoxy]silane

C27H41NO2SSi — CID 134932200

IUPACtriethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1-phenyl-2-propan-2-ylbut-3-enoxy]silane
SMILESCC[Si](CC)(CC)O[C@@H](c1ccccc1)[C@@H](/C(C)=C\[S@@](=O)(=NC)c1ccccc1)C(C)C
InChIInChI=1S/C27H41NO2SSi/c1-8-32(9-2,10-3)30-27(24-17-13-11-14-18-24)26(22(4)5)23(6)21-31(29,28-7)25-19-15-12-16-20-25/h11-22,26-27H,8-10H2,1-7H3/b23-21-/t26-,27+,31+/m1/s1
InChIKeyWTXGECFQQFYHQF-FOCNAYHESA-N
MW471.78 g/mol
LogP8.08
Rot. Bonds11

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

triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1-phenyl-2-propan-2-ylbut-3-enoxy]silane (PubChem CID 134932200) has the molecular formula C27H41NO2SSi and a molecular weight of 471.78 g/mol. Its IUPAC name is triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1-phenyl-2-propan-2-ylbut-3-enoxy]silane.

Molecular Properties

Compound Nametriethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1-phenyl-2-propan-2-ylbut-3-enoxy]silane
PubChem CID134932200
Molecular FormulaC27H41NO2SSi
Molecular Weight471.78 g/mol
Exact Mass471.26
IUPAC Nametriethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1-phenyl-2-propan-2-ylbut-3-enoxy]silane
SMILESCC[Si](CC)(CC)O[C@@H](c1ccccc1)[C@@H](/C(C)=C\[S@@](=O)(=NC)c1ccccc1)C(C)C
InChIInChI=1S/C27H41NO2SSi/c1-8-32(9-2,10-3)30-27(24-17-13-11-14-18-24)26(22(4)5)23(6)21-31(29,28-7)25-19-15-12-16-20-25/h11-22,26-27H,8-10H2,1-7H3/b23-21-/t26-,27+,31+/m1/s1
InChIKeyWTXGECFQQFYHQF-FOCNAYHESA-N
XLogP8.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.78
LogP ≤ 58.08
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 triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1-phenyl-2-propan-2-ylbut-3-enoxy]silane?
The IUPAC name of triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1-phenyl-2-propan-2-ylbut-3-enoxy]silane (CID 134932200) is triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1-phenyl-2-propan-2-ylbut-3-enoxy]silane.
What is the SMILES notation for triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1-phenyl-2-propan-2-ylbut-3-enoxy]silane?
The canonical SMILES for triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1-phenyl-2-propan-2-ylbut-3-enoxy]silane is CC[Si](CC)(CC)O[C@@H](c1ccccc1)[C@@H](/C(C)=C\[S@@](=O)(=NC)c1ccccc1)C(C)C.
What is the InChIKey of triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1-phenyl-2-propan-2-ylbut-3-enoxy]silane?
The InChIKey is WTXGECFQQFYHQF-FOCNAYHESA-N. The full InChI is InChI=1S/C27H41NO2SSi/c1-8-32(9-2,10-3)30-27(24-17-13-11-14-18-24)26(22(4)5)23(6)21-31(29,28-7)25-19-15-12-16-20-25/h11-22,26-27H,8-10H2,1-7H3/b23-21-/t26-,27+,31+/m1/s1.
What are the key properties of triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1-phenyl-2-propan-2-ylbut-3-enoxy]silane?
triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1-phenyl-2-propan-2-ylbut-3-enoxy]silane has a molecular weight of 471.78 g/mol, XLogP of 8.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1-phenyl-2-propan-2-ylbut-3-enoxy]silane is sourced from PubChem (CID 134932200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).