4-tert-butylbenzoyl isothiocyanate

• ChemBase ID: 251306
• Molecular Formular: C12H13NOS
• Molecular Mass: 219.30272
• Monoisotopic Mass: 219.07178504
• SMILES: C(=NC(=O)c1ccc(C(C)(C)C)cc1)=S
• Canonical SMILES: S=C=NC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H13NOS/c1-12(2,3)10-6-4-9(5-7-10)11(14)13-8-15/h4-7H,1-3H3
• InChIKey: ISBLKWMZWUQAJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylbenzoyl isothiocyanate
• IUPAC Traditional name: 4-tert-butylbenzoyl isothiocyanate
• Synonyms: 4-tert-butylbenzoyl isothiocyanate

Database IDs

• MDL Number: MFCD00175795
• PubChem SID: 164307216
• PubChem CID: 2795384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7817097
• LogD (pH = 7.4): 3.7817097
• Log P: 3.7817097
• Molar Refractivity: 65.1347 cm^3
• Polarizability: 25.235647 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 4.241

Product Information

• Purity: 95%