N,N-diethyl-4-isothiocyanatobenzene-1-sulfonamide

• ChemBase ID: 27696
• Molecular Formular: C11H14N2O2S2
• Molecular Mass: 270.37106
• Monoisotopic Mass: 270.0496697
• SMILES: S(=O)(=O)(c1ccc(N=C=S)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)N=C=S)CC
• InChI: InChI=1S/C11H14N2O2S2/c1-3-13(4-2)17(14,15)11-7-5-10(6-8-11)12-9-16/h5-8H,3-4H2,1-2H3
• InChIKey: DNXFWDVJEABOIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-isothiocyanatobenzene-1-sulfonamide
• IUPAC Traditional name: N,N-diethyl-4-isothiocyanatobenzenesulfonamide
• Synonyms: N,N-Diethyl-4-isothiocyanatobenzenesulfonamide

Database IDs

• MDL Number: MFCD09971961
• PubChem SID: 160991003
• PubChem CID: 25218996

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7620695
• LogD (pH = 7.4): 2.76207
• Log P: 2.76207
• Molar Refractivity: 74.5694 cm^3
• Polarizability: 28.661093 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false