N,N-diethyl-3-isothiocyanato-4-methylbenzene-1-sulfonamide

• ChemBase ID: 231443
• Molecular Formular: C12H16N2O2S2
• Molecular Mass: 284.39764
• Monoisotopic Mass: 284.06531976
• SMILES: S(=O)(=O)(c1cc(N=C=S)c(cc1)C)N(CC)CC
• Canonical SMILES: S=C=Nc1cc(ccc1C)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C12H16N2O2S2/c1-4-14(5-2)18(15,16)11-7-6-10(3)12(8-11)13-9-17/h6-8H,4-5H2,1-3H3
• InChIKey: JOVGKZWHXZOCKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3-isothiocyanato-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N,N-diethyl-3-isothiocyanato-4-methylbenzenesulfonamide
• Synonyms: N,N-Diethyl-3-isothiocyanato-4-methyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD06654921
• PubChem SID: 164287353
• PubChem CID: 4996777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2754905
• LogD (pH = 7.4): 3.2754912
• Log P: 3.2754912
• Molar Refractivity: 79.6106 cm^3
• Polarizability: 30.42553 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 4.357

Product Information

• Purity: 95%