tert-butyl 3-[(2-methylpropane-2-sulfinyl)imino]azetidine-1-carboxylate

• ChemBase ID: 65377
• Molecular Formular: C12H22N2O3S
• Molecular Mass: 274.37968
• Monoisotopic Mass: 274.13511357
• SMILES: C1C(=NS(=O)C(C)(C)C)CN1C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC(=NS(=O)C(C)(C)C)C1)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O3S/c1-11(2,3)17-10(15)14-7-9(8-14)13-18(16)12(4,5)6/h7-8H2,1-6H3
• InChIKey: JOBIXWHPZPUSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(2-methylpropane-2-sulfinyl)imino]azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(2-methylpropane-2-sulfinyl)imino]azetidine-1-carboxylate
• Synonyms: tert-Butyl 3-tert-butylsulfinyliminoazetidine-1-carboxylate

Database IDs

• CAS Number: 1291487-32-5
• MDL Number: MFCD18839250
• PubChem SID: 162031116
• PubChem CID: 56776988

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.034007
• LogD (pH = 7.4): 2.0340989
• Log P: 2.0341
• Molar Refractivity: 70.5232 cm^3
• Polarizability: 28.385904 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%