methyl[(R)-methyl(oxo)phenyl-λ6-sulfanylidene]amine

• ChemBase ID: 137315
• Molecular Formular: C8H11NOS
• Molecular Mass: 169.24404
• Monoisotopic Mass: 169.05613498
• SMILES: CN=S(=O)(C)c1ccccc1
• Canonical SMILES: CN=S(=O)(c1ccccc1)C
• InChI: InChI=1S/C8H11NOS/c1-9-11(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3/t11-/m1/s1
• InChIKey: OQWUXWSLVBGOIX-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(R)-methyl(oxo)phenyl-λ^6-sulfanylidene]amine
• IUPAC Traditional name: methyl[(R)-methyl(oxo)phenyl-λ^6-sulfanylidene]amine
• Synonyms: (R)-(-)-N,S-Dimethyl-S-phenylsulfoximine; (R)-(-)-N,S-二甲基-S-苯亚磺酰亚胺

Database IDs

• CAS Number: 20414-85-1
• MDL Number: MFCD06858202
• PubChem SID: 162231579
• PubChem CID: 25036640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0498194
• LogD (pH = 7.4): 1.049891
• Log P: 1.049892
• Molar Refractivity: 47.0154 cm^3
• Polarizability: 18.806568 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110 °C/0.4 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.16 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.565(lit.)
• Optical Rotation: [α]24/D -140°, c = 4.3 in methanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C6H5S(O)(=NCH3)CH3

DETAILS

Sigma Aldrich - 427438

Application
Used to resolve racemic mixtures of cyclic ketones.1,2