4-isothiocyanato-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 27682
• Molecular Formular: C9H10N2O2S2
• Molecular Mass: 242.3179
• Monoisotopic Mass: 242.01836957
• SMILES: S(=O)(=O)(c1ccc(N=C=S)cc1)N(C)C
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H10N2O2S2/c1-11(2)15(12,13)9-5-3-8(4-6-9)10-7-14/h3-6H,1-2H3
• InChIKey: ZAIFZABYMYTEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-isothiocyanato-N,N-dimethylbenzenesulfonamide
• Synonyms: 4-Isothiocyanato-N,N-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD09971950
• PubChem SID: 160990989
• PubChem CID: 22344674

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0484533
• LogD (pH = 7.4): 2.048454
• Log P: 2.048454
• Molar Refractivity: 65.0722 cm^3
• Polarizability: 24.984652 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false