N-ethyl-4-isothiocyanatobenzene-1-sulfonamide

• ChemBase ID: 27679
• Molecular Formular: C9H10N2O2S2
• Molecular Mass: 242.3179
• Monoisotopic Mass: 242.01836957
• SMILES: S(=O)(=O)(c1ccc(N=C=S)cc1)NCC
• Canonical SMILES: CCNS(=O)(=O)c1ccc(cc1)N=C=S
• InChI: InChI=1S/C9H10N2O2S2/c1-2-11-15(12,13)9-5-3-8(4-6-9)10-7-14/h3-6,11H,2H2,1H3
• InChIKey: XKOLBTBZTBGUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-isothiocyanatobenzene-1-sulfonamide
• IUPAC Traditional name: N-ethyl-4-isothiocyanatobenzenesulfonamide
• Synonyms: N-Ethyl-4-isothiocyanatobenzenesulfonamide

Database IDs

• MDL Number: MFCD06194931
• PubChem SID: 160990986
• PubChem CID: 17381092

CALCULATED PROPERTIES

• Acid pKa: 10.0482025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1815743
• LogD (pH = 7.4): 2.180722
• Log P: 2.1815858
• Molar Refractivity: 64.9241 cm^3
• Polarizability: 24.984785 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