1-{[2-(tert-butylsulfanyl)phenyl](isocyano)methanesulfonyl}-4-methylbenzene

• ChemBase ID: 73556
• Molecular Formular: C19H21NO2S2
• Molecular Mass: 359.50554
• Monoisotopic Mass: 359.10137092
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C(c1ccccc1SC(C)(C)C)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccccc1SC(C)(C)C
• InChI: InChI=1S/C19H21NO2S2/c1-14-10-12-15(13-11-14)24(21,22)18(20-5)16-8-6-7-9-17(16)23-19(2,3)4/h6-13,18H,1-4H3
• InChIKey: VQVZNHJPGJZCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(tert-butylsulfanyl)phenyl](isocyano)methanesulfonyl}-4-methylbenzene
• IUPAC Traditional name: 1-{[2-(tert-butylsulfanyl)phenyl](isocyano)methanesulfonyl}-4-methylbenzene
• Synonyms: Isocyano(2-tert-butylsulphanylphenyl)methyl-4-methylphenyl sulphone

Database IDs

• MDL Number: MFCD06245429
• PubChem SID: 162038475
• PubChem CID: 2771739

CALCULATED PROPERTIES

• Acid pKa: 11.238921
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8459086
• LogD (pH = 7.4): 2.8458464
• Log P: 2.8459094
• Molar Refractivity: 110.5521 cm^3
• Polarizability: 40.238766 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive