tert-butyldimethyl-λ4-sulfanamine hydrate

• ChemBase ID: 163491
• Molecular Formular: C6H19NOS
• Molecular Mass: 153.28616
• Monoisotopic Mass: 153.11873523
• SMILES: C(S(N)(C)C)(C)(C)C.O
• Canonical SMILES: CS(C(C)(C)C)(N)C.O
• InChI: InChI=1S/C6H17NS.H2O/c1-6(2,3)8(4,5)7;/h7H2,1-5H3;1H2
• InChIKey: NSAOLTYLRDNBOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyldimethyl-λ^4-sulfanamine hydrate
• IUPAC Traditional name: tert-butyldimethyl-λ^4-sulfanamine hydrate
• Synonyms: (R)-(+)-2-Methyl-2-propanesulfinamide; (R)-N-tert-Butanesulfinamide; (R)-tert-Butanesulfinamide; (R)-tert-Butylsulfinamide

Database IDs

• CAS Number: 196929-78-9
• PubChem SID: 162257626
• PubChem CID: 46780955

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5959339
• LogD (pH = 7.4): 0.87980515
• Log P: 1.0822
• Molar Refractivity: 42.1024 cm^3
• Polarizability: 17.122808 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White to Yellow Solid
• Melting Point: 104-106°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B693760

(R)-tert-Butylsulfinamide is a chiral ligand used in pharmaceutical compositions. (R)-tert-Butylsulfinamide can be readily transformed into P,N-sulfinyl imine ligands through condensation with aldehydes and ketones, which can undergo iridium-catalyzed asy

REFERENCES

• Szallasi, A., et al.: Pharmacol. Rev., 51, 159 (1999)
• Montell, C., et al.: Mol. Cell., 9, 229 (1999)
• Ryu, C., et al.: Bioorg. Med. Chem. Lett., 14, 1751 (1999)
• Suh, Y., et al.: J. Med. Chem., 48, 5823 (1999)