3,3-dimethyl-2,3-dihydro-1λ6,2-benzothiazole-1,1-dione

• ChemBase ID: 152316
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: CC1(c2ccccc2S(=O)(=O)N1)C
• Canonical SMILES: CC1(C)NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C9H11NO2S/c1-9(2)7-5-3-4-6-8(7)13(11,12)10-9/h3-6,10H,1-2H3
• InChIKey: XHTPPQBDONGRAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2,3-dihydro-1λ^6,2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3,3-dimethyl-2H-1λ^6,2-benzothiazole-1,1-dione
• Synonyms: 3,3-Dimethyl-2,3-dihydro-1,2-benzisothiazole 1,1-dioxide; 2,3-Dihydro-3,3-dimethyl-1,2-benzisothiazole 1,1-dioxide; 3,3-二甲基-2,3-二氢-1,2-苯并异噻唑 1,1-二氧化物; 2,3-二氢-3,3-二甲基-1,2-苯并异噻唑 1,1-二氧化物

Database IDs

• CAS Number: 102362-98-1
• MDL Number: MFCD00210043
• Beilstein Number: 163990
• PubChem SID: 162246461; 24863172
• PubChem CID: 4447355

CALCULATED PROPERTIES

• Acid pKa: 9.927358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2513173
• LogD (pH = 7.4): 1.2501911
• Log P: 1.2513317
• Molar Refractivity: 50.7242 cm^3
• Polarizability: 20.400442 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-107 °C

Safety Information

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

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C9H11NO2S

DETAILS

Sigma Aldrich - 37284

Packaging
10 g in glass bottle