2-benzyl-1$l^{6},2,7-thiadiazepane-1,1-dione

• ChemBase ID: 44375
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: C1CCNS(=O)(=O)N(C1)Cc1ccccc1
• Canonical SMILES: O=S1(=O)NCCCCN1Cc1ccccc1
• InChI: InChI=1S/C11H16N2O2S/c14-16(15)12-8-4-5-9-13(16)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
• InChIKey: JHTKYQQQHIFMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1$l^{6},2,7-thiadiazepane-1,1-dione; 2-benzyl-1λ^6,2,7-thiadiazepane-1,1-dione
• IUPAC Traditional name: 2-benzyl-1$l^{6},2,7-thiadiazepane-1,1-dione; 2-benzyl-1λ^6,2,7-thiadiazepane-1,1-dione
• Synonyms: 2-Benzyl-1,2,7-thiadiazepane 1,1-dioxide

Database IDs

• MDL Number: MFCD09972235
• PubChem SID: 162049138
• PubChem CID: 25918992

CALCULATED PROPERTIES

• Acid pKa: 11.625061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8099926
• LogD (pH = 7.4): 0.8099719
• Log P: 0.8099949
• Molar Refractivity: 63.6853 cm^3
• Polarizability: 25.64386 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74 °C; 72-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%