triethyl-[(1S,7R)-5-(N-methyl-S-phenylsulfonimidoyl)-7-propan-2-ylcyclohepta-2,5-dien-1-yl]oxysilane

C23H37NO2SSi — CID 25037193

IUPACtriethyl-[(1S,7R)-5-(N-methyl-S-phenylsulfonimidoyl)-7-propan-2-ylcyclohepta-2,5-dien-1-yl]oxysilane
SMILESCC[Si](CC)(CC)O[C@H]1C=CCC([S@@](=O)(=NC)c2ccccc2)=C[C@H]1C(C)C
InChIInChI=1S/C23H37NO2SSi/c1-7-28(8-2,9-3)26-23-17-13-16-21(18-22(23)19(4)5)27(25,24-6)20-14-11-10-12-15-20/h10-15,17-19,22-23H,7-9,16H2,1-6H3/t22-,23-,27+/m0/s1
InChIKeyNKPABXKRKJMAMS-VMODYCNZSA-N
MW419.71 g/mol
LogP6.65
Rot. Bonds8

About triethyl-[(1S,7R)-5-(N-methyl-S-phenylsulfonimidoyl)-7-propan-2-ylcyclohepta-2,5-dien-1-yl]oxysilane

triethyl-[(1S,7R)-5-(N-methyl-S-phenylsulfonimidoyl)-7-propan-2-ylcyclohepta-2,5-dien-1-yl]oxysilane (PubChem CID 25037193) has the molecular formula C23H37NO2SSi and a molecular weight of 419.71 g/mol. Its IUPAC name is triethyl-[(1S,7R)-5-(N-methyl-S-phenylsulfonimidoyl)-7-propan-2-ylcyclohepta-2,5-dien-1-yl]oxysilane.

Molecular Properties

Compound Nametriethyl-[(1S,7R)-5-(N-methyl-S-phenylsulfonimidoyl)-7-propan-2-ylcyclohepta-2,5-dien-1-yl]oxysilane
PubChem CID25037193
Molecular FormulaC23H37NO2SSi
Molecular Weight419.71 g/mol
Exact Mass419.23
IUPAC Nametriethyl-[(1S,7R)-5-(N-methyl-S-phenylsulfonimidoyl)-7-propan-2-ylcyclohepta-2,5-dien-1-yl]oxysilane
SMILESCC[Si](CC)(CC)O[C@H]1C=CCC([S@@](=O)(=NC)c2ccccc2)=C[C@H]1C(C)C
InChIInChI=1S/C23H37NO2SSi/c1-7-28(8-2,9-3)26-23-17-13-16-21(18-22(23)19(4)5)27(25,24-6)20-14-11-10-12-15-20/h10-15,17-19,22-23H,7-9,16H2,1-6H3/t22-,23-,27+/m0/s1
InChIKeyNKPABXKRKJMAMS-VMODYCNZSA-N
XLogP6.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.71
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethyl-[(1S,7R)-5-(N-methyl-S-phenylsulfonimidoyl)-7-propan-2-ylcyclohepta-2,5-dien-1-yl]oxysilane?
The IUPAC name of triethyl-[(1S,7R)-5-(N-methyl-S-phenylsulfonimidoyl)-7-propan-2-ylcyclohepta-2,5-dien-1-yl]oxysilane (CID 25037193) is triethyl-[(1S,7R)-5-(N-methyl-S-phenylsulfonimidoyl)-7-propan-2-ylcyclohepta-2,5-dien-1-yl]oxysilane.
What is the SMILES notation for triethyl-[(1S,7R)-5-(N-methyl-S-phenylsulfonimidoyl)-7-propan-2-ylcyclohepta-2,5-dien-1-yl]oxysilane?
The canonical SMILES for triethyl-[(1S,7R)-5-(N-methyl-S-phenylsulfonimidoyl)-7-propan-2-ylcyclohepta-2,5-dien-1-yl]oxysilane is CC[Si](CC)(CC)O[C@H]1C=CCC([S@@](=O)(=NC)c2ccccc2)=C[C@H]1C(C)C.
What is the InChIKey of triethyl-[(1S,7R)-5-(N-methyl-S-phenylsulfonimidoyl)-7-propan-2-ylcyclohepta-2,5-dien-1-yl]oxysilane?
The InChIKey is NKPABXKRKJMAMS-VMODYCNZSA-N. The full InChI is InChI=1S/C23H37NO2SSi/c1-7-28(8-2,9-3)26-23-17-13-16-21(18-22(23)19(4)5)27(25,24-6)20-14-11-10-12-15-20/h10-15,17-19,22-23H,7-9,16H2,1-6H3/t22-,23-,27+/m0/s1.
What are the key properties of triethyl-[(1S,7R)-5-(N-methyl-S-phenylsulfonimidoyl)-7-propan-2-ylcyclohepta-2,5-dien-1-yl]oxysilane?
triethyl-[(1S,7R)-5-(N-methyl-S-phenylsulfonimidoyl)-7-propan-2-ylcyclohepta-2,5-dien-1-yl]oxysilane has a molecular weight of 419.71 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(1S,7R)-5-(N-methyl-S-phenylsulfonimidoyl)-7-propan-2-ylcyclohepta-2,5-dien-1-yl]oxysilane is sourced from PubChem (CID 25037193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).