tert-butyl N-(5-methylthiophen-3-yl)carbamate

• ChemBase ID: 286439
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: C(=O)(Nc1cc(sc1)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1csc(c1)C
• InChI: InChI=1S/C10H15NO2S/c1-7-5-8(6-14-7)11-9(12)13-10(2,3)4/h5-6H,1-4H3,(H,11,12)
• InChIKey: VIPISFZPXVBJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-methylthiophen-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-methylthiophen-3-yl)carbamate
• Synonyms: tert-butyl N-(5-methylthiophen-3-yl)carbamate; tert-Butyl (5-methylthiophen-3-yl)carbamate

Database IDs

• CAS Number: 1251734-12-9
• MDL Number: MFCD22392275
• PubChem SID: 180671970
• PubChem CID: 71607466

CALCULATED PROPERTIES

• Acid pKa: 12.504282
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3105097
• LogD (pH = 7.4): 3.3105066
• Log P: 3.3105097
• Molar Refractivity: 58.5123 cm^3
• Polarizability: 21.86427 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.143

Product Information

• Purity: 95%; 95+%