tert-butyl 2-[(4-chlorophenyl)sulfanyl]-2-methylpropanoate

• ChemBase ID: 79282
• Molecular Formular: C14H19ClO2S
• Molecular Mass: 286.81746
• Monoisotopic Mass: 286.07942853
• SMILES: S(c1ccc(cc1)Cl)C(C(=O)OC(C)(C)C)(C)C
• Canonical SMILES: O=C(C(Sc1ccc(cc1)Cl)(C)C)OC(C)(C)C
• InChI: InChI=1S/C14H19ClO2S/c1-13(2,3)17-12(16)14(4,5)18-11-8-6-10(15)7-9-11/h6-9H,1-5H3
• InChIKey: JGSJJDGRYVXVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4-chlorophenyl)sulfanyl]-2-methylpropanoate
• IUPAC Traditional name: tert-butyl 2-[(4-chlorophenyl)sulfanyl]-2-methylpropanoate
• Synonyms: tert-butyl 2-[(4-chlorophenyl)thio]-2-methylpropanoate

Database IDs

• CAS Number: 175135-87-2
• MDL Number: MFCD00084913
• PubChem SID: 162044045
• PubChem CID: 2774930

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5735407
• LogD (pH = 7.4): 4.5735407
• Log P: 4.5735407
• Molar Refractivity: 77.6358 cm^3
• Polarizability: 30.733551 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true