4-isothiocyanato-N-(2-methylpropyl)benzene-1-sulfonamide

• ChemBase ID: 27704
• Molecular Formular: C11H14N2O2S2
• Molecular Mass: 270.37106
• Monoisotopic Mass: 270.0496697
• SMILES: S(=O)(=O)(NCC(C)C)c1ccc(N=C=S)cc1
• Canonical SMILES: CC(CNS(=O)(=O)c1ccc(cc1)N=C=S)C
• InChI: InChI=1S/C11H14N2O2S2/c1-9(2)7-13-17(14,15)11-5-3-10(4-6-11)12-8-16/h3-6,9,13H,7H2,1-2H3
• InChIKey: XFFZGUCGVLVLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-N-(2-methylpropyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-isothiocyanato-N-(2-methylpropyl)benzenesulfonamide
• Synonyms: N-Isobutyl-4-isothiocyanatobenzenesulfonamide

Database IDs

• MDL Number: MFCD09971969
• PubChem SID: 160991011
• PubChem CID: 25219004

CALCULATED PROPERTIES

• Acid pKa: 10.046533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0690696
• LogD (pH = 7.4): 3.068214
• Log P: 3.069081
• Molar Refractivity: 73.9197 cm^3
• Polarizability: 28.661276 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false