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

C30H39NO2SSi — CID 138970059

IUPACtriethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1,2-diphenylbut-3-enoxy]silane
SMILESCC[Si](CC)(CC)O[C@@H](c1ccccc1)[C@@H](/C(C)=C\[S@@](=O)(=NC)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H39NO2SSi/c1-6-35(7-2,8-3)33-30(27-20-14-10-15-21-27)29(26-18-12-9-13-19-26)25(4)24-34(32,31-5)28-22-16-11-17-23-28/h9-24,29-30H,6-8H2,1-5H3/b25-24-/t29-,30-,34-/m0/s1
InChIKeyDOOHNAOVTGQXHO-SMUAOITRSA-N
MW505.80 g/mol
LogP8.59
Rot. Bonds11

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

triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1,2-diphenylbut-3-enoxy]silane (PubChem CID 138970059) has the molecular formula C30H39NO2SSi and a molecular weight of 505.80 g/mol. Its IUPAC name is triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1,2-diphenylbut-3-enoxy]silane.

Molecular Properties

Compound Nametriethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1,2-diphenylbut-3-enoxy]silane
PubChem CID138970059
Molecular FormulaC30H39NO2SSi
Molecular Weight505.80 g/mol
Exact Mass505.25
IUPAC Nametriethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1,2-diphenylbut-3-enoxy]silane
SMILESCC[Si](CC)(CC)O[C@@H](c1ccccc1)[C@@H](/C(C)=C\[S@@](=O)(=NC)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H39NO2SSi/c1-6-35(7-2,8-3)33-30(27-20-14-10-15-21-27)29(26-18-12-9-13-19-26)25(4)24-34(32,31-5)28-22-16-11-17-23-28/h9-24,29-30H,6-8H2,1-5H3/b25-24-/t29-,30-,34-/m0/s1
InChIKeyDOOHNAOVTGQXHO-SMUAOITRSA-N
XLogP8.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.80
LogP ≤ 58.59
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)-1,2-diphenylbut-3-enoxy]silane?
The IUPAC name of triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1,2-diphenylbut-3-enoxy]silane (CID 138970059) is triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1,2-diphenylbut-3-enoxy]silane.
What is the SMILES notation for triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1,2-diphenylbut-3-enoxy]silane?
The canonical SMILES for triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1,2-diphenylbut-3-enoxy]silane is CC[Si](CC)(CC)O[C@@H](c1ccccc1)[C@@H](/C(C)=C\[S@@](=O)(=NC)c1ccccc1)c1ccccc1.
What is the InChIKey of triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1,2-diphenylbut-3-enoxy]silane?
The InChIKey is DOOHNAOVTGQXHO-SMUAOITRSA-N. The full InChI is InChI=1S/C30H39NO2SSi/c1-6-35(7-2,8-3)33-30(27-20-14-10-15-21-27)29(26-18-12-9-13-19-26)25(4)24-34(32,31-5)28-22-16-11-17-23-28/h9-24,29-30H,6-8H2,1-5H3/b25-24-/t29-,30-,34-/m0/s1.
What are the key properties of triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1,2-diphenylbut-3-enoxy]silane?
triethyl-[(Z,1R,2R)-3-methyl-4-(N-methyl-S-phenylsulfonimidoyl)-1,2-diphenylbut-3-enoxy]silane has a molecular weight of 505.80 g/mol, XLogP of 8.59, 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)-1,2-diphenylbut-3-enoxy]silane is sourced from PubChem (CID 138970059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).