tert-butyl-dimethyl-[2-[(2R,3S)-1-oxido-2-phenylsulfanylazetidin-1-ium-3-yl]ethoxy]silane

C17H29NO2SSi — CID 88604020

IUPACtert-butyl-dimethyl-[2-[(2R,3S)-1-oxido-2-phenylsulfanylazetidin-1-ium-3-yl]ethoxy]silane
SMILESCC(C)(C)[Si](C)(C)OCC[C@H]1C[NH+]([O-])[C@@H]1Sc1ccccc1
InChIInChI=1S/C17H29NO2SSi/c1-17(2,3)22(4,5)20-12-11-14-13-18(19)16(14)21-15-9-7-6-8-10-15/h6-10,14,16,18H,11-13H2,1-5H3/t14-,16+/m0/s1
InChIKeyBKDFZUGBTPYIHB-GOEBONIOSA-N
MW339.58 g/mol
LogP3.53
Rot. Bonds6

About tert-butyl-dimethyl-[2-[(2R,3S)-1-oxido-2-phenylsulfanylazetidin-1-ium-3-yl]ethoxy]silane

tert-butyl-dimethyl-[2-[(2R,3S)-1-oxido-2-phenylsulfanylazetidin-1-ium-3-yl]ethoxy]silane (PubChem CID 88604020) has the molecular formula C17H29NO2SSi and a molecular weight of 339.58 g/mol. Its IUPAC name is tert-butyl-dimethyl-[2-[(2R,3S)-1-oxido-2-phenylsulfanylazetidin-1-ium-3-yl]ethoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[2-[(2R,3S)-1-oxido-2-phenylsulfanylazetidin-1-ium-3-yl]ethoxy]silane
PubChem CID88604020
Molecular FormulaC17H29NO2SSi
Molecular Weight339.58 g/mol
Exact Mass339.17
IUPAC Nametert-butyl-dimethyl-[2-[(2R,3S)-1-oxido-2-phenylsulfanylazetidin-1-ium-3-yl]ethoxy]silane
SMILESCC(C)(C)[Si](C)(C)OCC[C@H]1C[NH+]([O-])[C@@H]1Sc1ccccc1
InChIInChI=1S/C17H29NO2SSi/c1-17(2,3)22(4,5)20-12-11-14-13-18(19)16(14)21-15-9-7-6-8-10-15/h6-10,14,16,18H,11-13H2,1-5H3/t14-,16+/m0/s1
InChIKeyBKDFZUGBTPYIHB-GOEBONIOSA-N
XLogP3.53
TPSA36.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
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 tert-butyl-dimethyl-[2-[(2R,3S)-1-oxido-2-phenylsulfanylazetidin-1-ium-3-yl]ethoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[2-[(2R,3S)-1-oxido-2-phenylsulfanylazetidin-1-ium-3-yl]ethoxy]silane (CID 88604020) is tert-butyl-dimethyl-[2-[(2R,3S)-1-oxido-2-phenylsulfanylazetidin-1-ium-3-yl]ethoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[2-[(2R,3S)-1-oxido-2-phenylsulfanylazetidin-1-ium-3-yl]ethoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[2-[(2R,3S)-1-oxido-2-phenylsulfanylazetidin-1-ium-3-yl]ethoxy]silane is CC(C)(C)[Si](C)(C)OCC[C@H]1C[NH+]([O-])[C@@H]1Sc1ccccc1.
What is the InChIKey of tert-butyl-dimethyl-[2-[(2R,3S)-1-oxido-2-phenylsulfanylazetidin-1-ium-3-yl]ethoxy]silane?
The InChIKey is BKDFZUGBTPYIHB-GOEBONIOSA-N. The full InChI is InChI=1S/C17H29NO2SSi/c1-17(2,3)22(4,5)20-12-11-14-13-18(19)16(14)21-15-9-7-6-8-10-15/h6-10,14,16,18H,11-13H2,1-5H3/t14-,16+/m0/s1.
What are the key properties of tert-butyl-dimethyl-[2-[(2R,3S)-1-oxido-2-phenylsulfanylazetidin-1-ium-3-yl]ethoxy]silane?
tert-butyl-dimethyl-[2-[(2R,3S)-1-oxido-2-phenylsulfanylazetidin-1-ium-3-yl]ethoxy]silane has a molecular weight of 339.58 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[2-[(2R,3S)-1-oxido-2-phenylsulfanylazetidin-1-ium-3-yl]ethoxy]silane is sourced from PubChem (CID 88604020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).