N-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide

C13H19NO3S — CID 46834734

IUPACN-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide
SMILESCCS(=O)(=O)c1ccccc1/C=[N+](\[O-])C(C)(C)C
InChIInChI=1S/C13H19NO3S/c1-5-18(16,17)12-9-7-6-8-11(12)10-14(15)13(2,3)4/h6-10H,5H2,1-4H3/b14-10-
InChIKeyMKCBEOOQTKWHDC-UVTDQMKNSA-N
MW269.37 g/mol
LogP2.21
Rot. Bonds3

About N-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide

N-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide (PubChem CID 46834734) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide
PubChem CID46834734
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide
SMILESCCS(=O)(=O)c1ccccc1/C=[N+](\[O-])C(C)(C)C
InChIInChI=1S/C13H19NO3S/c1-5-18(16,17)12-9-7-6-8-11(12)10-14(15)13(2,3)4/h6-10H,5H2,1-4H3/b14-10-
InChIKeyMKCBEOOQTKWHDC-UVTDQMKNSA-N
XLogP2.21
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide?
The IUPAC name of N-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide (CID 46834734) is N-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide?
The canonical SMILES for N-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide is CCS(=O)(=O)c1ccccc1/C=[N+](\[O-])C(C)(C)C.
What is the InChIKey of N-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide?
The InChIKey is MKCBEOOQTKWHDC-UVTDQMKNSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-5-18(16,17)12-9-7-6-8-11(12)10-14(15)13(2,3)4/h6-10H,5H2,1-4H3/b14-10-.
What are the key properties of N-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide?
N-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide has a molecular weight of 269.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide is sourced from PubChem (CID 46834734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).