tert-butyl N-[2-(methylsulfanyl)phenyl]carbamate

• ChemBase ID: 292111
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: O=C(OC(C)(C)C)Nc1ccccc1SC
• Canonical SMILES: CSc1ccccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17NO2S/c1-12(2,3)15-11(14)13-9-7-5-6-8-10(9)16-4/h5-8H,1-4H3,(H,13,14)
• InChIKey: BUKWUUUUGKOREC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(methylsulfanyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(methylsulfanyl)phenyl]carbamate
• Synonyms: tert-Butyl (2-(methylthio)phenyl)carbamate

Database IDs

• CAS Number: 144303-96-8
• PubChem SID: 180677642
• PubChem CID: 10263648

CALCULATED PROPERTIES

• Acid pKa: 12.566961
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.512424
• LogD (pH = 7.4): 3.5124214
• Log P: 3.512424
• Molar Refractivity: 69.1091 cm^3
• Polarizability: 26.30847 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%