2-benzyl-1λ6,2,5-thiadiazolidine-1,1-dione

• ChemBase ID: 44510
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: S1(=O)(=O)N(Cc2ccccc2)CCN1
• Canonical SMILES: O=S1(=O)NCCN1Cc1ccccc1
• InChI: InChI=1S/C9H12N2O2S/c12-14(13)10-6-7-11(14)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
• InChIKey: RJTRRBSRESVPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1λ^6,2,5-thiadiazolidine-1,1-dione; 2-benzyl-1$l^{6},2,5-thiadiazolidine-1,1-dione
• IUPAC Traditional name: 2-benzyl-1λ^6,2,5-thiadiazolidine-1,1-dione; 2-benzyl-1$l^{6},2,5-thiadiazolidine-1,1-dione
• Synonyms: 2-Benzyl-1lambda~6~,2,5-thiadiazolane-1,1-dione

Database IDs

• CAS Number: 144432-72-4
• MDL Number: MFCD04037043
• PubChem SID: 162049273
• PubChem CID: 10375890

CALCULATED PROPERTIES

• Acid pKa: 11.179407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2326704
• LogD (pH = 7.4): 0.23260851
• Log P: 0.23267245
• Molar Refractivity: 54.1753 cm^3
• Polarizability: 21.969572 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 46 °C; 39-46°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%