N-tert-butyl-4-isothiocyanatobenzene-1-sulfonamide

• ChemBase ID: 27678
• Molecular Formular: C11H14N2O2S2
• Molecular Mass: 270.37106
• Monoisotopic Mass: 270.0496697
• SMILES: S(=O)(=O)(NC(C)(C)C)c1ccc(N=C=S)cc1
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C11H14N2O2S2/c1-11(2,3)13-17(14,15)10-6-4-9(5-7-10)12-8-16/h4-7,13H,1-3H3
• InChIKey: DZMLGYKFFPJYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-4-isothiocyanatobenzene-1-sulfonamide
• IUPAC Traditional name: N-tert-butyl-4-isothiocyanatobenzenesulfonamide
• Synonyms: N-(tert-Butyl)-4-isothiocyanatobenzenesulfonamide

Database IDs

• MDL Number: MFCD07612642
• PubChem SID: 160990985
• PubChem CID: 17060371

CALCULATED PROPERTIES

• Acid pKa: 10.029412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8787258
• LogD (pH = 7.4): 2.8778355
• Log P: 2.8787374
• Molar Refractivity: 73.9811 cm^3
• Polarizability: 28.661228 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false