tert-butyl N-(5-methylthiophen-2-yl)carbamate

• ChemBase ID: 283977
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: c1(NC(=O)OC(C)(C)C)sc(cc1)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(s1)C
• InChI: InChI=1S/C10H15NO2S/c1-7-5-6-8(14-7)11-9(12)13-10(2,3)4/h5-6H,1-4H3,(H,11,12)
• InChIKey: MRPLSXXSBGWVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-methylthiophen-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-methylthiophen-2-yl)carbamate
• Synonyms: tert-butyl N-(5-methylthiophen-2-yl)carbamate

Database IDs

• MDL Number: MFCD02940774
• PubChem SID: 180669508
• PubChem CID: 716045

CALCULATED PROPERTIES

• Acid pKa: 11.672727
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4765055
• LogD (pH = 7.4): 3.4764836
• Log P: 3.4765058
• Molar Refractivity: 57.6722 cm^3
• Polarizability: 21.872677 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 3.143

Product Information

• Purity: 95%