tert-butyl N-(1-benzothiophen-2-yl)carbamate

• ChemBase ID: 235184
• Molecular Formular: C13H15NO2S
• Molecular Mass: 249.3287
• Monoisotopic Mass: 249.08234973
• SMILES: c1(NC(=O)OC(C)(C)C)sc2c(c1)cccc2
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc2c(s1)cccc2
• InChI: InChI=1S/C13H15NO2S/c1-13(2,3)16-12(15)14-11-8-9-6-4-5-7-10(9)17-11/h4-8H,1-3H3,(H,14,15)
• InChIKey: CNFLHJOYSZBEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-benzothiophen-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-benzothiophen-2-yl)carbamate
• Synonyms: tert-butyl N-(1-benzothiophen-2-yl)carbamate; tert-Butyl benzo[b]thiophen-2-ylcarbamate

Database IDs

• CAS Number: 89673-36-9
• MDL Number: MFCD22056377
• PubChem SID: 164291094
• PubChem CID: 13182766

CALCULATED PROPERTIES

• Acid pKa: 11.511209
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9262273
• LogD (pH = 7.4): 3.9261959
• Log P: 3.9262278
• Molar Refractivity: 68.8502 cm^3
• Polarizability: 27.594986 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.028

Product Information

• Purity: 95%; 95+%