3-isothiocyanato-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 229074
• Molecular Formular: C9H10N2O2S2
• Molecular Mass: 242.3179
• Monoisotopic Mass: 242.01836957
• SMILES: S(=O)(=O)(c1cc(N=C=S)ccc1)N(C)C
• Canonical SMILES: S=C=Nc1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H10N2O2S2/c1-11(2)15(12,13)9-5-3-4-8(6-9)10-7-14/h3-6H,1-2H3
• InChIKey: ZTLVXVCTSKNVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isothiocyanato-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-isothiocyanato-N,N-dimethylbenzenesulfonamide
• Synonyms: 3-Isothiocyanato-N,N-dimethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03147330
• PubChem SID: 164284984
• PubChem CID: 3775825

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: 24.984648 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.8

Product Information

• Purity: 95%