tert-butyl N-(4-sulfanylphenyl)carbamate

• ChemBase ID: 243368
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: C(=O)(Nc1ccc(S)cc1)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)S)OC(C)(C)C
• InChI: InChI=1S/C11H15NO2S/c1-11(2,3)14-10(13)12-8-4-6-9(15)7-5-8/h4-7,15H,1-3H3,(H,12,13)
• InChIKey: YYZNFLXZNSOQHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-sulfanylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-sulfanylphenyl)carbamate
• Synonyms: tert-butyl N-(4-sulfanylphenyl)carbamate

Database IDs

• MDL Number: MFCD22578659
• PubChem SID: 164299278
• PubChem CID: 59412418

CALCULATED PROPERTIES

• Acid pKa: 6.2694902
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.911978
• LogD (pH = 7.4): 1.9937472
• Log P: 2.9774141
• Molar Refractivity: 64.36 cm^3
• Polarizability: 24.460962 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.241

Product Information

• Purity: 95%