(2R,4R)-2-(4-methylphenyl)-4-(propan-2-yl)-4,5-dihydro-1,2λ6,3-oxathiazol-2-one

• ChemBase ID: 142117
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: Cc1ccc(cc1)[S@@]1(=N[C@@H](CO1)C(C)C)=O
• Canonical SMILES: CC([C@@H]1CO[S@](=N1)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C12H17NO2S/c1-9(2)12-8-15-16(14,13-12)11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3/t12-,16+/m0/s1
• InChIKey: QCNBRUOJSNBOIE-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R)-2-(4-methylphenyl)-4-(propan-2-yl)-4,5-dihydro-1,2λ^6,3-oxathiazol-2-one
• IUPAC Traditional name: (2R,4R)-4-isopropyl-2-(4-methylphenyl)-4,5-dihydro-1,2λ^6,3-oxathiazol-2-one
• Synonyms: (2R,4R)-(+)-4,5-Dihydro-4-isopropyl-2-(p-tolyl)-1,2λ4,3-oxathiazole 2-oxide; (2R,4R)-(+)-4,5-二氢-4-异丙基-2-(对甲苯基)-1,2λ4,3-噁噻唑 2-氧化物

Database IDs

• CAS Number: 170900-87-5
• PubChem SID: 24883575; 162236348
• PubChem CID: 25037383

CALCULATED PROPERTIES

• Acid pKa: 19.210209
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4131978
• LogD (pH = 7.4): 3.4144022
• Log P: 3.4144175
• Molar Refractivity: 64.6032 cm^3
• Polarizability: 26.054472 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-86 °C(lit.)
• Optical Rotation: [α]20/D +85°, c = 1% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H17NO2S

DETAILS

Sigma Aldrich - 648337

Packaging
1 g in glass bottle