1-tert-butyl-2-isothiocyanato-3,4,5-trimethyl-6-nitrobenzene

• ChemBase ID: 83250
• Molecular Formular: C14H18N2O2S
• Molecular Mass: 278.36992
• Monoisotopic Mass: 278.10889883
• SMILES: [N+](=O)(c1c(c(c(c(c1C(C)(C)C)N=C=S)C)C)C)[O-]
• Canonical SMILES: S=C=Nc1c(C)c(C)c(c(c1C(C)(C)C)[N+](=O)[O-])C
• InChI: InChI=1S/C14H18N2O2S/c1-8-9(2)12(15-7-19)11(14(4,5)6)13(10(8)3)16(17)18/h1-6H3
• InChIKey: LQLDAXFXXOENFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-2-isothiocyanato-3,4,5-trimethyl-6-nitrobenzene
• IUPAC Traditional name: 1-tert-butyl-2-isothiocyanato-3,4,5-trimethyl-6-nitrobenzene
• Synonyms: 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate

Database IDs

• MDL Number: MFCD00046795
• PubChem SID: 162070369
• PubChem CID: 2779936

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.020374
• LogD (pH = 7.4): 6.0203757
• Log P: 6.0203757
• Molar Refractivity: 84.2351 cm^3
• Polarizability: 30.46238 Å^3
• Polar Surface Area: 58.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false