(R)-imino(methyl)phenyl-λ6-sulfanone

• ChemBase ID: 302099
• Molecular Formular: C7H9NOS
• Molecular Mass: 155.21746
• Monoisotopic Mass: 155.04048491
• SMILES: C[S@](=O)(=N)c1ccccc1
• Canonical SMILES: C[S@](=O)(=N)c1ccccc1
• InChI: InChI=1S/C7H9NOS/c1-10(8,9)7-5-3-2-4-6-7/h2-6,8H,1H3/t10-/m1/s1
• InChIKey: YFYIDTVGWCYSEO-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-imino(methyl)phenyl-λ^6-sulfanone; (S)-imino(methyl)phenyl-λ^6-sulfanone
• IUPAC Traditional name: (R)-imino(methyl)phenyl-λ^6-sulfanone; (S)-imino(methyl)phenyl-λ^6-sulfanone
• Synonyms: (R)-(-)-S-Methyl-S-phenylsulfoximine; (S)-(+)-S-Methyl-S-phenylsulfoximine; (R)-(-)-S-甲基-S-苯亚砜亚胺; (S)-(+)-S-甲基-S-苯亚磺酰亚胺

Database IDs

• CAS Number: 33903-50-3; 60933-65-5
• MDL Number: MFCD00151460; MFCD00151461
• Beilstein Number: 5245635; 5245633

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8244018
• LogD (pH = 7.4): 0.826193
• Log P: 0.82621586
• Molar Refractivity: 41.1833 cm^3
• Polarizability: 16.964518 Å^3
• Polar Surface Area: 40.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-31°C; 30-32°C
• Optical Rotation: +36 (c=1 in acetone); -36 (c=1 in acetone)

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 否

Product Information

• Purity: 97%